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

C36H27FN6O3S2 — CID 25141953

IUPACN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccsc4n3)cc2s1)c1ccccc1
InChIInChI=1S/C36H27FN6O3S2/c1-42(20-22-11-13-24(37)14-12-22)35(46)31(23-7-3-2-4-8-23)41-33(45)34-39-28-16-15-25(19-30(28)48-34)38-32(44)27-10-6-5-9-26(27)29-21-43-17-18-47-36(43)40-29/h2-19,21,31H,20H2,1H3,(H,38,44)(H,41,45)/t31-/m0/s1
InChIKeyPJGVSUNTJCSVHV-HKBQPEDESA-N
MW674.78 g/mol
LogP7.19
Rot. Bonds9

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

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide (PubChem CID 25141953) has the molecular formula C36H27FN6O3S2 and a molecular weight of 674.78 g/mol. Its IUPAC name is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
PubChem CID25141953
Molecular FormulaC36H27FN6O3S2
Molecular Weight674.78 g/mol
Exact Mass674.16
IUPAC NameN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccsc4n3)cc2s1)c1ccccc1
InChIInChI=1S/C36H27FN6O3S2/c1-42(20-22-11-13-24(37)14-12-22)35(46)31(23-7-3-2-4-8-23)41-33(45)34-39-28-16-15-25(19-30(28)48-34)38-32(44)27-10-6-5-9-26(27)29-21-43-17-18-47-36(43)40-29/h2-19,21,31H,20H2,1H3,(H,38,44)(H,41,45)/t31-/m0/s1
InChIKeyPJGVSUNTJCSVHV-HKBQPEDESA-N
XLogP7.19
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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[2,1-b][1,3]thiazol-6-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[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide (CID 25141953) is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-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[2,1-b][1,3]thiazol-6-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[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccsc4n3)cc2s1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide?
The InChIKey is PJGVSUNTJCSVHV-HKBQPEDESA-N. The full InChI is InChI=1S/C36H27FN6O3S2/c1-42(20-22-11-13-24(37)14-12-22)35(46)31(23-7-3-2-4-8-23)41-33(45)34-39-28-16-15-25(19-30(28)48-34)38-32(44)27-10-6-5-9-26(27)29-21-43-17-18-47-36(43)40-29/h2-19,21,31H,20H2,1H3,(H,38,44)(H,41,45)/t31-/m0/s1.
What are the key properties of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide?
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 674.78 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25141953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).