N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide

C26H25N3O2S — CID 53008920

IUPACN-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc(C(=O)NC(C)CCc2ccccc2)cc1NC(=O)c1nsc2ccccc12
InChIInChI=1S/C26H25N3O2S/c1-17-12-15-20(25(30)27-18(2)13-14-19-8-4-3-5-9-19)16-22(17)28-26(31)24-21-10-6-7-11-23(21)32-29-24/h3-12,15-16,18H,13-14H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyOYEZUVNFZDIQNF-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.61
Rot. Bonds7

About N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide

N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 53008920) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide
PubChem CID53008920
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC NameN-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc(C(=O)NC(C)CCc2ccccc2)cc1NC(=O)c1nsc2ccccc12
InChIInChI=1S/C26H25N3O2S/c1-17-12-15-20(25(30)27-18(2)13-14-19-8-4-3-5-9-19)16-22(17)28-26(31)24-21-10-6-7-11-23(21)32-29-24/h3-12,15-16,18H,13-14H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyOYEZUVNFZDIQNF-UHFFFAOYSA-N
XLogP5.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[[(2S)-1-(furan-2-yl)propan-2-yl]carbamoyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
CID 93060285
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
CID 53091485
3-methyl-N-(4-phenylbutan-2-yl)-1,2,4-thiadiazole-5-carboxamide
CID 71807160
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 20875061
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
4-bromo-3-hydroxy-N-(4-phenylbutan-2-yl)benzamide
CID 103830384
N-(4-phenylbutan-2-yl)-4-sulfanylbenzamide
CID 107026940
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771
N-[(2S)-4-phenylbutan-2-yl]-4-propan-2-yloxybenzamide
CID 1263174
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043
3-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2900387

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide (CID 53008920) is N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide is Cc1ccc(C(=O)NC(C)CCc2ccccc2)cc1NC(=O)c1nsc2ccccc12.
What is the InChIKey of N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is OYEZUVNFZDIQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-17-12-15-20(25(30)27-18(2)13-14-19-8-4-3-5-9-19)16-22(17)28-26(31)24-21-10-6-7-11-23(21)32-29-24/h3-12,15-16,18H,13-14H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide?
N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 53008920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).