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

C33H38N4O5S — CID 54636833

IUPACN-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(CN2C[C@@H](C)[C@@H](OC)CN(C)C(=O)c3cc(NC(=O)c4nc5ccccc5s4)ccc3OC[C@@H]2C)cc1
InChIInChI=1S/C33H38N4O5S/c1-21-17-37(18-23-10-13-25(40-4)14-11-23)22(2)20-42-28-15-12-24(16-26(28)33(39)36(3)19-29(21)41-5)34-31(38)32-35-27-8-6-7-9-30(27)43-32/h6-16,21-22,29H,17-20H2,1-5H3,(H,34,38)/t21-,22+,29+/m1/s1
InChIKeyAYFIOZIDKGBGDF-BXOOBUKZSA-N
MW602.76 g/mol
LogP5.56
Rot. Bonds6

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

N-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 54636833) has the molecular formula C33H38N4O5S and a molecular weight of 602.76 g/mol. Its IUPAC name is N-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID54636833
Molecular FormulaC33H38N4O5S
Molecular Weight602.76 g/mol
Exact Mass602.26
IUPAC NameN-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(CN2C[C@@H](C)[C@@H](OC)CN(C)C(=O)c3cc(NC(=O)c4nc5ccccc5s4)ccc3OC[C@@H]2C)cc1
InChIInChI=1S/C33H38N4O5S/c1-21-17-37(18-23-10-13-25(40-4)14-11-23)22(2)20-42-28-15-12-24(16-26(28)33(39)36(3)19-29(21)41-5)34-31(38)32-35-27-8-6-7-9-30(27)43-32/h6-16,21-22,29H,17-20H2,1-5H3,(H,34,38)/t21-,22+,29+/m1/s1
InChIKeyAYFIOZIDKGBGDF-BXOOBUKZSA-N
XLogP5.56
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-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-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide (CID 54636833) is N-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-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-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-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-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide is COc1ccc(CN2C[C@@H](C)[C@@H](OC)CN(C)C(=O)c3cc(NC(=O)c4nc5ccccc5s4)ccc3OC[C@@H]2C)cc1.
What is the InChIKey of N-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is AYFIOZIDKGBGDF-BXOOBUKZSA-N. The full InChI is InChI=1S/C33H38N4O5S/c1-21-17-37(18-23-10-13-25(40-4)14-11-23)22(2)20-42-28-15-12-24(16-26(28)33(39)36(3)19-29(21)41-5)34-31(38)32-35-27-8-6-7-9-30(27)43-32/h6-16,21-22,29H,17-20H2,1-5H3,(H,34,38)/t21-,22+,29+/m1/s1.
What are the key properties of N-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide?
N-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-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 602.76 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-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 54636833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).