N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate

C36H38BrClN6O4S2 — CID 176514981

About N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate

N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate (PubChem CID 176514981) has the molecular formula C36H38BrClN6O4S2 and a molecular weight of 798.23 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate.

Molecular Properties

• Compound Name: N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate
• PubChem CID: 176514981
• Molecular Formula: C36H38BrClN6O4S2
• Molecular Weight: 798.23 g/mol
• Exact Mass: 796.13
• IUPAC Name: N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.O=C(CCCOc1ccccc1)Nc1ncc(Br)s1
• InChI: InChI=1S/C23H25ClN4O2S.C13H13BrN2O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22;14-11-9-15-13(19-11)16-12(17)7-4-8-18-10-5-2-1-3-6-10/h7-10,17H,11H2,1-6H3;1-3,5-6,9H,4,7-8H2,(H,15,16,17)/t17-;/m0./s1
• InChIKey: QVGANKZKEVBYEL-LMOVPXPDSA-N
• XLogP: 9.23
• TPSA: 120.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.23
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate?

The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate (CID 176514981) is N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate.

What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate?

The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.O=C(CCCOc1ccccc1)Nc1ncc(Br)s1.

What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate?

The InChIKey is QVGANKZKEVBYEL-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H25ClN4O2S.C13H13BrN2O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22;14-11-9-15-13(19-11)16-12(17)7-4-8-18-10-5-2-1-3-6-10/h7-10,17H,11H2,1-6H3;1-3,5-6,9H,4,7-8H2,(H,15,16,17)/t17-;/m0./s1.

What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate?

N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate has a molecular weight of 798.23 g/mol, XLogP of 9.23, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-1,3-thiazol-2-yl)-4-phenoxybutanamide;tert-butyl 2-[(9S)-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]acetate is sourced from PubChem (CID 176514981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).