N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide

C38H28F4N4O3S — CID 25141702

IUPACN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2s1)c1ccccc1
InChIInChI=1S/C38H28F4N4O3S/c1-46(22-23-11-17-27(39)18-12-23)37(49)33(25-7-3-2-4-8-25)45-35(48)36-44-31-20-19-28(21-32(31)50-36)43-34(47)30-10-6-5-9-29(30)24-13-15-26(16-14-24)38(40,41)42/h2-21,33H,22H2,1H3,(H,43,47)(H,45,48)/t33-/m0/s1
InChIKeyRXKIOJFOALUAHZ-XIFFEERXSA-N
MW696.73 g/mol
LogP8.50
Rot. Bonds9

About N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide (PubChem CID 25141702) has the molecular formula C38H28F4N4O3S and a molecular weight of 696.73 g/mol. Its IUPAC name is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide
PubChem CID25141702
Molecular FormulaC38H28F4N4O3S
Molecular Weight696.73 g/mol
Exact Mass696.18
IUPAC NameN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2s1)c1ccccc1
InChIInChI=1S/C38H28F4N4O3S/c1-46(22-23-11-17-27(39)18-12-23)37(49)33(25-7-3-2-4-8-25)45-35(48)36-44-31-20-19-28(21-32(31)50-36)43-34(47)30-10-6-5-9-29(30)24-13-15-26(16-14-24)38(40,41)42/h2-21,33H,22H2,1H3,(H,43,47)(H,45,48)/t33-/m0/s1
InChIKeyRXKIOJFOALUAHZ-XIFFEERXSA-N
XLogP8.50
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
CID 24881114
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzothiazole-2-carboxamide
CID 25141701
6-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 25142077
(S)-6-(2-(4-tert-butylthiazol-2-yl)benzamido)-N-(2-((4-fluorobenzyl)(methyl)amino)-2-oxo-1-phenylethyl)benzo[d]thiazole-2-carboxamide
CID 25142355
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 25143283
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 25143420
N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
CID 25143560
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 25143561
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
CID 42636936
CID 53239184
CID 53239184
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]naphthalene-2-carboxamide
CID 137650571
4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide
CID 138632211

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide (CID 25141702) is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2s1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
The InChIKey is RXKIOJFOALUAHZ-XIFFEERXSA-N. The full InChI is InChI=1S/C38H28F4N4O3S/c1-46(22-23-11-17-27(39)18-12-23)37(49)33(25-7-3-2-4-8-25)45-35(48)36-44-31-20-19-28(21-32(31)50-36)43-34(47)30-10-6-5-9-29(30)24-13-15-26(16-14-24)38(40,41)42/h2-21,33H,22H2,1H3,(H,43,47)(H,45,48)/t33-/m0/s1.
What are the key properties of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 696.73 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25141702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).