12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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

C88H112F2N18S4 — CID 157132748

About 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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

12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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 (PubChem CID 157132748) has the molecular formula C88H112F2N18S4 and a molecular weight of 1588.25 g/mol. Its IUPAC name is 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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.

Molecular Properties

• Compound Name: 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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
• PubChem CID: 157132748
• Molecular Formula: C88H112F2N18S4
• Molecular Weight: 1588.25 g/mol
• Exact Mass: 1586.82
• IUPAC Name: 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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
• SMILES: CN(C)C1CCC(Nc2nc(Nc3ccccc3)nc3sc4c(c23)CCC4)CC1.CN(CCCc1ccccc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCF)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccncc1F)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1
• InChI: InChI=1S/C25H32N4S.C23H29N5S.C22H26FN5S.C18H25FN4S/c1-29(16-6-9-18-7-3-2-4-8-18)20-14-12-19(13-15-20)28-24-23-21-10-5-11-22(21)30-25(23)27-17-26-24;1-28(2)17-13-11-16(12-14-17)24-21-20-18-9-6-10-19(18)29-22(20)27-23(26-21)25-15-7-4-3-5-8-15;1-28(12-14-9-10-24-11-18(14)23)16-7-5-15(6-8-16)27-21-20-17-3-2-4-19(17)29-22(20)26-13-25-21;1-23(10-9-19)13-7-5-12(6-8-13)22-17-16-14-3-2-4-15(14)24-18(16)21-11-20-17/h2-4,7-8,17,19-20H,5-6,9-16H2,1H3,(H,26,27,28);3-5,7-8,16-17H,6,9-14H2,1-2H3,(H2,24,25,26,27);9-11,13,15-16H,2-8,12H2,1H3,(H,25,26,27);11-13H,2-10H2,1H3,(H,20,21,22)
• InChIKey: AJGOBJXENSWJMR-UHFFFAOYSA-N
• XLogP: 19.05
• TPSA: 189.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.25
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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?

The IUPAC name of 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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 (CID 157132748) is 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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.

What is the SMILES notation for 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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?

The canonical SMILES for 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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 is CN(C)C1CCC(Nc2nc(Nc3ccccc3)nc3sc4c(c23)CCC4)CC1.CN(CCCc1ccccc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCF)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccncc1F)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.

What is the InChIKey of 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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?

The InChIKey is AJGOBJXENSWJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4S.C23H29N5S.C22H26FN5S.C18H25FN4S/c1-29(16-6-9-18-7-3-2-4-8-18)20-14-12-19(13-15-20)28-24-23-21-10-5-11-22(21)30-25(23)27-17-26-24;1-28(2)17-13-11-16(12-14-17)24-21-20-18-9-6-10-19(18)29-22(20)27-23(26-21)25-15-7-4-3-5-8-15;1-28(12-14-9-10-24-11-18(14)23)16-7-5-15(6-8-16)27-21-20-17-3-2-4-19(17)29-22(20)26-13-25-21;1-23(10-9-19)13-7-5-12(6-8-13)22-17-16-14-3-2-4-15(14)24-18(16)21-11-20-17/h2-4,7-8,17,19-20H,5-6,9-16H2,1H3,(H,26,27,28);3-5,7-8,16-17H,6,9-14H2,1-2H3,(H2,24,25,26,27);9-11,13,15-16H,2-8,12H2,1H3,(H,25,26,27);11-13H,2-10H2,1H3,(H,20,21,22).

What are the key properties of 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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?

12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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 has a molecular weight of 1588.25 g/mol, XLogP of 19.05, 22 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-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-[(3-fluoro-4-pyridinyl)methyl]-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-methyl-4-N-(3-phenylpropyl)-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 is sourced from PubChem (CID 157132748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).