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

C20H25N3O2S — CID 16945709

IUPACN-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCCCCNC(=O)C1CCCc2sc(NC(=O)c3ccc(C)cc3)nc21
InChIInChI=1S/C20H25N3O2S/c1-3-4-12-21-19(25)15-6-5-7-16-17(15)22-20(26-16)23-18(24)14-10-8-13(2)9-11-14/h8-11,15H,3-7,12H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyCLNKPGHNQAQTAE-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.04
Rot. Bonds6

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

N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945709) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945709
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCCCCNC(=O)C1CCCc2sc(NC(=O)c3ccc(C)cc3)nc21
InChIInChI=1S/C20H25N3O2S/c1-3-4-12-21-19(25)15-6-5-7-16-17(15)22-20(26-16)23-18(24)14-10-8-13(2)9-11-14/h8-11,15H,3-7,12H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyCLNKPGHNQAQTAE-UHFFFAOYSA-N
XLogP4.04
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylbenzoyl)amino]-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945730
2-[(4-fluorobenzoyl)amino]-N-octyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947305
2-benzamido-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945259
2-[(4-methylbenzoyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945800
ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
CID 16945769
N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756
N-(3,4-difluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945775
2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945743
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945568
(4S)-2-[(4-methylbenzoyl)amino]-N-(pyridin-4-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40894832
N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945755
N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945657

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945709) is N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is CCCCNC(=O)C1CCCc2sc(NC(=O)c3ccc(C)cc3)nc21.
What is the InChIKey of N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is CLNKPGHNQAQTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-3-4-12-21-19(25)15-6-5-7-16-17(15)22-20(26-16)23-18(24)14-10-8-13(2)9-11-14/h8-11,15H,3-7,12H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).