N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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

C99H130N22OS5 — CID 157372595

About N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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

N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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 157372595) has the molecular formula C99H130N22OS5 and a molecular weight of 1804.62 g/mol. Its IUPAC name is N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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: N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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: 157372595
• Molecular Formula: C99H130N22OS5
• Molecular Weight: 1804.62 g/mol
• Exact Mass: 1802.94
• IUPAC Name: N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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: CC(C)NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1cccnc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccncc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.c1nc(NC2CCC(N3CCC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3
• InChI: InChI=1S/2C22H27N5S.C19H26N4OS.C18H24N4S.C18H26N4S/c1-27(13-15-4-3-11-23-12-15)17-9-7-16(8-10-17)26-21-20-18-5-2-6-19(18)28-22(20)25-14-24-21;1-27(13-15-9-11-23-12-10-15)17-7-5-16(6-8-17)26-21-20-18-3-2-4-19(18)28-22(20)25-14-24-21;1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)22-13-4-6-14(7-5-13)23-8-10-24-11-9-23;1-3-14-15(4-1)23-18-16(14)17(19-11-20-18)21-12-5-7-13(8-6-12)22-9-2-10-22;1-11(2)21-12-6-8-13(9-7-12)22-17-16-14-4-3-5-15(14)23-18(16)20-10-19-17/h3-4,11-12,14,16-17H,2,5-10,13H2,1H3,(H,24,25,26);9-12,14,16-17H,2-8,13H2,1H3,(H,24,25,26);12-14H,1-11H2,(H,20,21,22);11-13H,1-10H2,(H,19,20,21);10-13,21H,3-9H2,1-2H3,(H,19,20,22)
• InChIKey: BJYBSVDMUQKVAQ-UHFFFAOYSA-N
• XLogP: 19.61
• TPSA: 249.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1804.62
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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 N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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 157372595) is N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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 N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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 N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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 CC(C)NC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1cccnc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccncc1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.c1nc(NC2CCC(N3CCC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3.

What is the InChIKey of N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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 BJYBSVDMUQKVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27N5S.C19H26N4OS.C18H24N4S.C18H26N4S/c1-27(13-15-4-3-11-23-12-15)17-9-7-16(8-10-17)26-21-20-18-5-2-6-19(18)28-22(20)25-14-24-21;1-27(13-15-9-11-23-12-10-15)17-7-5-16(6-8-17)26-21-20-18-3-2-4-19(18)28-22(20)25-14-24-21;1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)22-13-4-6-14(7-5-13)23-8-10-24-11-9-23;1-3-14-15(4-1)23-18-16(14)17(19-11-20-18)21-12-5-7-13(8-6-12)22-9-2-10-22;1-11(2)21-12-6-8-13(9-7-12)22-17-16-14-4-3-5-15(14)23-18(16)20-10-19-17/h3-4,11-12,14,16-17H,2,5-10,13H2,1H3,(H,24,25,26);9-12,14,16-17H,2-8,13H2,1H3,(H,24,25,26);12-14H,1-11H2,(H,20,21,22);11-13H,1-10H2,(H,19,20,21);10-13,21H,3-9H2,1-2H3,(H,19,20,22).

What are the key properties of N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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?

N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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 1804.62 g/mol, XLogP of 19.61, 20 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-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-(pyridin-4-ylmethyl)-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;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-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 157372595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).