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

C30H34N6O4S — CID 54636810

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

N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 54636810) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-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-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 54636810
• Molecular Formula: C30H34N6O4S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.24
• IUPAC Name: N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-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(Cc2cncnc2)C[C@@H]1C
• InChI: InChI=1S/C30H34N6O4S/c1-19-14-36(15-21-12-31-18-32-13-21)20(2)17-40-25-11-22(9-10-23(25)30(38)35(3)16-26(19)39-4)33-28(37)29-34-24-7-5-6-8-27(24)41-29/h5-13,18-20,26H,14-17H2,1-4H3,(H,33,37)/t19-,20-,26-/m0/s1
• InChIKey: ADGPRFJIRVVJRU-DYLHXGEVSA-N
• XLogP: 4.34
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-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-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1,3-benzothiazole-2-carboxamide (CID 54636810) is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-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-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-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-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-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(Cc2cncnc2)C[C@@H]1C.

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

The InChIKey is ADGPRFJIRVVJRU-DYLHXGEVSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-19-14-36(15-21-12-31-18-32-13-21)20(2)17-40-25-11-22(9-10-23(25)30(38)35(3)16-26(19)39-4)33-28(37)29-34-24-7-5-6-8-27(24)41-29/h5-13,18-20,26H,14-17H2,1-4H3,(H,33,37)/t19-,20-,26-/m0/s1.

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

N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-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 574.71 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-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 54636810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).