N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C48H56Cl2N10O3S2 — CID 145320208

About N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 145320208) has the molecular formula C48H56Cl2N10O3S2 and a molecular weight of 956.08 g/mol. Its IUPAC name is N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

• Compound Name: N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 145320208
• Molecular Formula: C48H56Cl2N10O3S2
• Molecular Weight: 956.08 g/mol
• Exact Mass: 954.34
• IUPAC Name: N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: CC(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C31H41ClN6O3S.C17H15ClN4S/c1-18-19(2)42-29-26(18)27(22-9-11-23(32)12-10-22)35-24(28-37-36-20(3)38(28)29)13-25(40)34-15-31(7,8)17-41-16-30(5,6)14-33-21(4)39;1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17/h9-12,24H,13-17H2,1-8H3,(H,33,39)(H,34,40);4-7H,8H2,1-3H3
• InChIKey: IRJHFXKCHVKYFW-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 153.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.08
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The IUPAC name of N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 145320208) is N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

What is the SMILES notation for N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The canonical SMILES for N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CC(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

The InChIKey is IRJHFXKCHVKYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN6O3S.C17H15ClN4S/c1-18-19(2)42-29-26(18)27(22-9-11-23(32)12-10-22)35-24(28-37-36-20(3)38(28)29)13-25(40)34-15-31(7,8)17-41-16-30(5,6)14-33-21(4)39;1-9-10(2)23-17-15(9)16(12-4-6-13(18)7-5-12)19-8-14-21-20-11(3)22(14)17/h9-12,24H,13-17H2,1-8H3,(H,33,39)(H,34,40);4-7H,8H2,1-3H3.

What are the key properties of N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?

N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 956.08 g/mol, XLogP of 9.77, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-acetamido-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 145320208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).