N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide

C38H29FN6O3S — CID 25142078

IUPACN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccccc4n3)cc2s1)c1ccccc1
InChIInChI=1S/C38H29FN6O3S/c1-44(22-24-14-16-26(39)17-15-24)38(48)34(25-9-3-2-4-10-25)43-36(47)37-42-30-19-18-27(21-32(30)49-37)40-35(46)29-12-6-5-11-28(29)31-23-45-20-8-7-13-33(45)41-31/h2-21,23,34H,22H2,1H3,(H,40,46)(H,43,47)/t34-/m0/s1
InChIKeyHZUCVKQGUGGVAA-UMSFTDKQSA-N
MW668.75 g/mol
LogP7.13
Rot. Bonds9

About N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide (PubChem CID 25142078) has the molecular formula C38H29FN6O3S and a molecular weight of 668.75 g/mol. Its IUPAC name is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
PubChem CID25142078
Molecular FormulaC38H29FN6O3S
Molecular Weight668.75 g/mol
Exact Mass668.20
IUPAC NameN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccccc4n3)cc2s1)c1ccccc1
InChIInChI=1S/C38H29FN6O3S/c1-44(22-24-14-16-26(39)17-15-24)38(48)34(25-9-3-2-4-10-25)43-36(47)37-42-30-19-18-27(21-32(30)49-37)40-35(46)29-12-6-5-11-28(29)31-23-45-20-8-7-13-33(45)41-31/h2-21,23,34H,22H2,1H3,(H,40,46)(H,43,47)/t34-/m0/s1
InChIKeyHZUCVKQGUGGVAA-UMSFTDKQSA-N
XLogP7.13
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide (CID 25142078) is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)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-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccccc4n3)cc2s1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide?
The InChIKey is HZUCVKQGUGGVAA-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H29FN6O3S/c1-44(22-24-14-16-26(39)17-15-24)38(48)34(25-9-3-2-4-10-25)43-36(47)37-42-30-19-18-27(21-32(30)49-37)40-35(46)29-12-6-5-11-28(29)31-23-45-20-8-7-13-33(45)41-31/h2-21,23,34H,22H2,1H3,(H,40,46)(H,43,47)/t34-/m0/s1.
What are the key properties of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide?
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 668.75 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25142078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).