4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide

C103H131N27O3S6 — CID 158552384

About 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide

4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide (PubChem CID 158552384) has the molecular formula C103H131N27O3S6 and a molecular weight of 1987.77 g/mol. Its IUPAC name is 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
• PubChem CID: 158552384
• Molecular Formula: C103H131N27O3S6
• Molecular Weight: 1987.77 g/mol
• Exact Mass: 1985.93
• IUPAC Name: 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
• SMILES: CN(Cc1ccccc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CNC1CCC(Nc2nc(C(N)=O)nc3sc4c(c23)CCC4)CC1.CNC1CCC(Nc2nc(N)nc3sc4c(c23)CCC4)CC1.O=C(Nc1ncnc2sc3c(c12)CCC3)C1CCCNC1.O=C(Nc1ncnc2sc3c(c12)CCC3)C1CCNCC1.[C-]#[N+]c1nc(NC2CCC(NC)CC2)c2c3c(sc2n1)CCC3
• InChI: InChI=1S/C23H28N4S.C17H23N5OS.C17H21N5S.C16H23N5S.2C15H18N4OS/c1-27(14-16-6-3-2-4-7-16)18-12-10-17(11-13-18)26-22-21-19-8-5-9-20(19)28-23(21)25-15-24-22;1-19-9-5-7-10(8-6-9)20-15-13-11-3-2-4-12(11)24-17(13)22-16(21-15)14(18)23;1-18-10-6-8-11(9-7-10)20-15-14-12-4-3-5-13(12)23-16(14)22-17(19-2)21-15;1-18-9-5-7-10(8-6-9)19-14-13-11-3-2-4-12(11)22-15(13)21-16(17)20-14;20-14(9-3-2-6-16-7-9)19-13-12-10-4-1-5-11(10)21-15(12)18-8-17-13;20-14(9-4-6-16-7-5-9)19-13-12-10-2-1-3-11(10)21-15(12)18-8-17-13/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,24,25,26);9-10,19H,2-8H2,1H3,(H2,18,23)(H,20,21,22);10-11,18H,3-9H2,1H3,(H,20,21,22);9-10,18H,2-8H2,1H3,(H3,17,19,20,21);2*8-9,16H,1-7H2,(H,17,18,19,20)
• InChIKey: HPWMQPYXPKJCGK-UHFFFAOYSA-N
• XLogP: 17.87
• TPSA: 397.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1987.77
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide?

The IUPAC name of 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide (CID 158552384) is 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide is CN(Cc1ccccc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CNC1CCC(Nc2nc(C(N)=O)nc3sc4c(c23)CCC4)CC1.CNC1CCC(Nc2nc(N)nc3sc4c(c23)CCC4)CC1.O=C(Nc1ncnc2sc3c(c12)CCC3)C1CCCNC1.O=C(Nc1ncnc2sc3c(c12)CCC3)C1CCNCC1.[C-]#[N+]c1nc(NC2CCC(NC)CC2)c2c3c(sc2n1)CCC3.

What is the InChIKey of 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide?

The InChIKey is HPWMQPYXPKJCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S.C17H23N5OS.C17H21N5S.C16H23N5S.2C15H18N4OS/c1-27(14-16-6-3-2-4-7-16)18-12-10-17(11-13-18)26-22-21-19-8-5-9-20(19)28-23(21)25-15-24-22;1-19-9-5-7-10(8-6-9)20-15-13-11-3-2-4-12(11)24-17(13)22-16(21-15)14(18)23;1-18-10-6-8-11(9-7-10)20-15-14-12-4-3-5-13(12)23-16(14)22-17(19-2)21-15;1-18-9-5-7-10(8-6-9)19-14-13-11-3-2-4-12(11)22-15(13)21-16(17)20-14;20-14(9-3-2-6-16-7-9)19-13-12-10-4-1-5-11(10)21-15(12)18-8-17-13;20-14(9-4-6-16-7-5-9)19-13-12-10-2-1-3-11(10)21-15(12)18-8-17-13/h2-4,6-7,15,17-18H,5,8-14H2,1H3,(H,24,25,26);9-10,19H,2-8H2,1H3,(H2,18,23)(H,20,21,22);10-11,18H,3-9H2,1H3,(H,20,21,22);9-10,18H,2-8H2,1H3,(H3,17,19,20,21);2*8-9,16H,1-7H2,(H,17,18,19,20).

What are the key properties of 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide?

4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide has a molecular weight of 1987.77 g/mol, XLogP of 17.87, 19 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzyl-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(10-isocyano-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-methylcyclohexane-1,4-diamine;12-[[4-(methylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carboxamide;12-N-[4-(methylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-3-carboxamide;N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide is sourced from PubChem (CID 158552384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).