12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide

C107H159N25O10S5 — CID 159088926

About 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide

12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide (PubChem CID 159088926) has the molecular formula C107H159N25O10S5 and a molecular weight of 2115.95 g/mol. Its IUPAC name is 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide.

Molecular Properties

• Compound Name: 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide
• PubChem CID: 159088926
• Molecular Formula: C107H159N25O10S5
• Molecular Weight: 2115.95 g/mol
• Exact Mass: 2114.13
• IUPAC Name: 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide
• SMILES: CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C(=O)NCCCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)NCCCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)NCCO)CC4)CC1.CN(CCO)C(=O)C1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.CN(CCO)C(=O)CC1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21
• InChI: InChI=1S/2C22H33N5O2S.3C21H31N5O2S/c1-26(2)16-7-5-15(6-8-16)25-21-20-19-14(12-18(29)27(3)10-11-28)4-9-17(19)30-22(20)24-13-23-21;1-27(2)16-7-5-15(6-8-16)26-21-20-19-14(12-18(29)23-10-3-11-28)4-9-17(19)30-22(20)25-13-24-21;1-25(2)14-6-4-13(5-7-14)24-19-18-17-15(21(28)26(3)10-11-27)8-9-16(17)29-20(18)23-12-22-19;1-26(2)14-6-4-13(5-7-14)25-19-18-17-15(20(28)22-10-3-11-27)8-9-16(17)29-21(18)24-12-23-19;1-26(2)15-6-4-14(5-7-15)25-20-19-18-13(11-17(28)22-9-10-27)3-8-16(18)29-21(19)24-12-23-20/h13-16,28H,4-12H2,1-3H3,(H,23,24,25);13-16,28H,3-12H2,1-2H3,(H,23,29)(H,24,25,26);12-15,27H,4-11H2,1-3H3,(H,22,23,24);2*12-15,27H,3-11H2,1-2H3,(H,22,28)(H,23,24,25)
• InChIKey: KBUPTUPTSAJFIT-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 434.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2115.95
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide?

The IUPAC name of 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide (CID 159088926) is 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide.

What is the SMILES notation for 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide?

The canonical SMILES for 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide is CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C(=O)NCCCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)NCCCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)NCCO)CC4)CC1.CN(CCO)C(=O)C1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.CN(CCO)C(=O)CC1CCc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c21.

What is the InChIKey of 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide?

The InChIKey is KBUPTUPTSAJFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H33N5O2S.3C21H31N5O2S/c1-26(2)16-7-5-15(6-8-16)25-21-20-19-14(12-18(29)27(3)10-11-28)4-9-17(19)30-22(20)24-13-23-21;1-27(2)16-7-5-15(6-8-16)26-21-20-19-14(12-18(29)23-10-3-11-28)4-9-17(19)30-22(20)25-13-24-21;1-25(2)14-6-4-13(5-7-14)24-19-18-17-15(21(28)26(3)10-11-27)8-9-16(17)29-20(18)23-12-22-19;1-26(2)14-6-4-13(5-7-14)25-19-18-17-15(20(28)22-10-3-11-27)8-9-16(17)29-21(18)24-12-23-19;1-26(2)15-6-4-14(5-7-15)25-20-19-18-13(11-17(28)22-9-10-27)3-8-16(18)29-21(19)24-12-23-20/h13-16,28H,4-12H2,1-3H3,(H,23,24,25);13-16,28H,3-12H2,1-2H3,(H,23,29)(H,24,25,26);12-15,27H,4-11H2,1-3H3,(H,22,23,24);2*12-15,27H,3-11H2,1-2H3,(H,22,28)(H,23,24,25).

What are the key properties of 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide?

12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide has a molecular weight of 2115.95 g/mol, XLogP of 13.21, 35 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[4-(dimethylamino)cyclohexyl]amino]-N-(2-hydroxyethyl)-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;12-[[4-(dimethylamino)cyclohexyl]amino]-N-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3-carboxamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)acetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(2-hydroxyethyl)-N-methylacetamide;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 159088926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).