N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C₁₀₂H₁₀₃Cl₃N₂₄O₂S₈ — CID 158629518

About N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 158629518) has the molecular formula C₁₀₂H₁₀₃Cl₃N₂₄O₂S₈ and a molecular weight of 2060.01 g/mol. Its IUPAC name is N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

• Compound Name: N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• PubChem CID: 158629518
• Molecular Formula: C₁₀₂H₁₀₃Cl₃N₂₄O₂S₈
• Molecular Weight: 2060.01 g/mol
• Exact Mass: 2056.55
• IUPAC Name: N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• SMILES: COc1ccc(CNc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)cc1.Cc1cc(C)c2c(n1)sc1c(NC3CCC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3cccs3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccs3)nn(C)c12.Cc1nc2sc3c(NCc4ccccc4)nn(C)c3c2c(C)c1Cl.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1ccccc1
• InChI: InChI=1S/C19H19ClN4OS.C18H17ClN4S.C18H16ClN3S.C17H18N4OS2.C15H15N5S2.C15H18N4S/c1-10-14-16-17(26-19(14)22-11(2)15(10)20)18(23-24(16)3)21-9-12-5-7-13(25-4)8-6-12;1-10-13-15-16(24-18(13)21-11(2)14(10)19)17(22-23(15)3)20-9-12-7-5-4-6-8-12;1-10-14-13-9-21-17(20-8-12-6-4-3-5-7-12)16(13)23-18(14)22-11(2)15(10)19;1-10-8-11(2)19-17-13(10)14-15(24-17)16(20-21(14)5-6-22)18-9-12-4-3-7-23-12;1-8-6-9(2)18-15-11(8)12-13(22-15)14(19-20(12)3)17-7-10-16-4-5-21-10;1-8-7-9(2)16-15-11(8)12-13(20-15)14(18-19(12)3)17-10-5-4-6-10/h5-8H,9H2,1-4H3,(H,21,23);4-8H,9H2,1-3H3,(H,20,22);3-7H,8-9H2,1-2H3,(H,20,21);3-4,7-8,22H,5-6,9H2,1-2H3,(H,18,20);4-6H,7H2,1-3H3,(H,17,19);7,10H,4-6H2,1-3H3,(H,17,18)
• InChIKey: HZABYMMFZIEWMW-UHFFFAOYSA-N
• XLogP: 26.32
• TPSA: 293.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.01
LogP ≤ 5	26.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

The IUPAC name of N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 158629518) is N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

What is the SMILES notation for N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

The canonical SMILES for N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is COc1ccc(CNc2nn(C)c3c2sc2nc(C)c(Cl)c(C)c23)cc1.Cc1cc(C)c2c(n1)sc1c(NC3CCC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3cccs3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3nccs3)nn(C)c12.Cc1nc2sc3c(NCc4ccccc4)nn(C)c3c2c(C)c1Cl.Cc1nc2sc3c(c2c(C)c1Cl)CN=C3NCc1ccccc1.

What is the InChIKey of N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

The InChIKey is HZABYMMFZIEWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS.C18H17ClN4S.C18H16ClN3S.C17H18N4OS2.C15H15N5S2.C15H18N4S/c1-10-14-16-17(26-19(14)22-11(2)15(10)20)18(23-24(16)3)21-9-12-5-7-13(25-4)8-6-12;1-10-13-15-16(24-18(13)21-11(2)14(10)19)17(22-23(15)3)20-9-12-7-5-4-6-8-12;1-10-14-13-9-21-17(20-8-12-6-4-3-5-7-12)16(13)23-18(14)22-11(2)15(10)19;1-10-8-11(2)19-17-13(10)14-15(24-17)16(20-21(14)5-6-22)18-9-12-4-3-7-23-12;1-8-6-9(2)18-15-11(8)12-13(22-15)14(19-20(12)3)17-7-10-16-4-5-21-10;1-8-7-9(2)16-15-11(8)12-13(20-15)14(18-19(12)3)17-10-5-4-6-10/h5-8H,9H2,1-4H3,(H,21,23);4-8H,9H2,1-3H3,(H,20,22);3-7H,8-9H2,1-2H3,(H,20,21);3-4,7-8,22H,5-6,9H2,1-2H3,(H,18,20);4-6H,7H2,1-3H3,(H,17,19);7,10H,4-6H2,1-3H3,(H,17,18).

What are the key properties of N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 2060.01 g/mol, XLogP of 26.32, 19 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-11-chloro-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-benzyl-11-chloro-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-[(4-methoxyphenyl)methyl]-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-cyclobutyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiophen-2-ylmethylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;3,10,12-trimethyl-N-(1,3-thiazol-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 158629518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158629518 — identifiers, structure, computed properties (public domain)

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