2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C26H29N3O2S — CID 16945743

IUPAC2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C26H29N3O2S/c1-17-11-15-20(16-12-17)24(30)29-26-28-23-21(9-6-10-22(23)32-26)25(31)27-18(2)13-14-19-7-4-3-5-8-19/h3-5,7-8,11-12,15-16,18,21H,6,9-10,13-14H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyCGEOOIDNGQQVSY-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.26
Rot. Bonds7

About 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945743) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945743
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C26H29N3O2S/c1-17-11-15-20(16-12-17)24(30)29-26-28-23-21(9-6-10-22(23)32-26)25(31)27-18(2)13-14-19-7-4-3-5-8-19/h3-5,7-8,11-12,15-16,18,21H,6,9-10,13-14H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyCGEOOIDNGQQVSY-UHFFFAOYSA-N
XLogP5.26
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide with MolForge

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Related Compounds

2-benzamido-N-(4-phenylbutan-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947071
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936010
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936011
2-benzamido-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945259
2-[(4-methylbenzoyl)amino]-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945730
2-[(4-methylbenzoyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945800
2-[(4-chlorobenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945394
N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945709
N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756
N-benzyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945565
ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
CID 16945769
N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945755

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945743) is 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3C(=O)NC(C)CCc2ccccc2)cc1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is CGEOOIDNGQQVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-17-11-15-20(16-12-17)24(30)29-26-28-23-21(9-6-10-22(23)32-26)25(31)27-18(2)13-14-19-7-4-3-5-8-19/h3-5,7-8,11-12,15-16,18,21H,6,9-10,13-14H2,1-2H3,(H,27,31)(H,28,29,30).
What are the key properties of 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).