bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C83H91N21OS7 — CID 158603357

About bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 158603357) has the molecular formula C83H91N21OS7 and a molecular weight of 1623.26 g/mol. Its IUPAC name is bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-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: bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• PubChem CID: 158603357
• Molecular Formula: C83H91N21OS7
• Molecular Weight: 1623.26 g/mol
• Exact Mass: 1621.58
• IUPAC Name: bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• SMILES: Cc1cc(C)c2c(n1)sc1c(NC3CCSC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC3=CCC=C3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC3=CCC=C3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccc(C)o3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3sc(C)nc3C)nn(C)c12
• InChI: InChI=1S/C17H19N5S2.C17H18N4OS.2C17H18N4S.C15H18N4S2/c1-8-6-9(2)19-17-13(8)14-15(24-17)16(21-22(14)5)18-7-12-10(3)20-11(4)23-12;1-9-7-10(2)19-17-13(9)14-15(23-17)16(20-21(14)4)18-8-12-6-5-11(3)22-12;2*1-10-8-11(2)19-17-13(10)14-15(22-17)16(20-21(14)3)18-9-12-6-4-5-7-12;1-8-6-9(2)16-15-11(8)12-13(21-15)14(18-19(12)3)17-10-4-5-20-7-10/h6H,7H2,1-5H3,(H,18,21);5-7H,8H2,1-4H3,(H,18,20);2*4,6-8H,5,9H2,1-3H3,(H,18,20);6,10H,4-5,7H2,1-3H3,(H,17,18)
• InChIKey: HVXLDWAVPQHILN-UHFFFAOYSA-N
• XLogP: 20.71
• TPSA: 239.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.26
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-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 bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 158603357) is bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-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 bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-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 bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NC3CCSC3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC3=CCC=C3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCC3=CCC=C3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccc(C)o3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3sc(C)nc3C)nn(C)c12.

What is the InChIKey of bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-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 HVXLDWAVPQHILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S2.C17H18N4OS.2C17H18N4S.C15H18N4S2/c1-8-6-9(2)19-17-13(8)14-15(24-17)16(21-22(14)5)18-7-12-10(3)20-11(4)23-12;1-9-7-10(2)19-17-13(9)14-15(23-17)16(20-21(14)4)18-8-12-6-5-11(3)22-12;2*1-10-8-11(2)19-17-13(10)14-15(22-17)16(20-21(14)3)18-9-12-6-4-5-7-12;1-8-6-9(2)16-15-11(8)12-13(21-15)14(18-19(12)3)17-10-4-5-20-7-10/h6H,7H2,1-5H3,(H,18,21);5-7H,8H2,1-4H3,(H,18,20);2*4,6-8H,5,9H2,1-3H3,(H,18,20);6,10H,4-5,7H2,1-3H3,(H,17,18).

What are the key properties of bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-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 1623.26 g/mol, XLogP of 20.71, 14 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-(cyclopenta-1,4-dien-1-ylmethyl)-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);N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-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;3,10,12-trimethyl-N-[(5-methylfuran-2-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(thiolan-3-yl)-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 158603357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).