N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide

C32H36N4O4S — CID 54636788

About N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide

N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 54636788) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 54636788
• Molecular Formula: C32H36N4O4S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.25
• IUPAC Name: N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C
• InChI: InChI=1S/C32H36N4O4S/c1-21-17-36(18-23-10-6-5-7-11-23)22(2)20-40-27-16-24(14-15-25(27)32(38)35(3)19-28(21)39-4)33-30(37)31-34-26-12-8-9-13-29(26)41-31/h5-16,21-22,28H,17-20H2,1-4H3,(H,33,37)/t21-,22-,28-/m1/s1
• InChIKey: YJCJPPNKEWBJHB-DQCZWYHMSA-N
• XLogP: 5.55
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide (CID 54636788) is N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2ccccc2)C[C@H]1C.

What is the InChIKey of N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is YJCJPPNKEWBJHB-DQCZWYHMSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-21-17-36(18-23-10-6-5-7-11-23)22(2)20-40-27-16-24(14-15-25(27)32(38)35(3)19-28(21)39-4)33-30(37)31-34-26-12-8-9-13-29(26)41-31/h5-16,21-22,28H,17-20H2,1-4H3,(H,33,37)/t21-,22-,28-/m1/s1.

What are the key properties of N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide?

N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 572.73 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 54636788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).