N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide

C31H35N5O4S — CID 54633966

About N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide

N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 54633966) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 54633966
• Molecular Formula: C31H35N5O4S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.24
• IUPAC Name: N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C
• InChI: InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21-,27-/m1/s1
• InChIKey: VDJCKUULTDNAAX-LGVUCKNBSA-N
• XLogP: 4.95
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide?

The IUPAC name of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide (CID 54633966) is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide.

What is the SMILES notation for N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide?

The canonical SMILES for N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide is CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3nc4ccccc4s3)ccc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C.

What is the InChIKey of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide?

The InChIKey is VDJCKUULTDNAAX-LGVUCKNBSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21-,27-/m1/s1.

What are the key properties of N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide?

N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 573.72 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 54633966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).