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

C25H26N4O4S — CID 16945839

IUPACN-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)C1CCCc2sc(NC(=O)c3ccc(C)cc3)nc21
InChIInChI=1S/C25H26N4O4S/c1-14-7-9-16(10-8-14)23(31)29-25-28-22-18(5-4-6-21(22)34-25)24(32)27-19-13-17(26-15(2)30)11-12-20(19)33-3/h7-13,18H,4-6H2,1-3H3,(H,26,30)(H,27,32)(H,28,29,31)
InChIKeyVLZUOLHMXXPRRS-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.73
Rot. Bonds6

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

N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945839) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945839
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)C1CCCc2sc(NC(=O)c3ccc(C)cc3)nc21
InChIInChI=1S/C25H26N4O4S/c1-14-7-9-16(10-8-14)23(31)29-25-28-22-18(5-4-6-21(22)34-25)24(32)27-19-13-17(26-15(2)30)11-12-20(19)33-3/h7-13,18H,4-6H2,1-3H3,(H,26,30)(H,27,32)(H,28,29,31)
InChIKeyVLZUOLHMXXPRRS-UHFFFAOYSA-N
XLogP4.73
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945625
(4S)-N-(3,4-dimethoxyphenyl)-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946148
(4S)-2-[(4-methoxybenzoyl)amino]-N-(2-methoxy-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 41007458
N-(5-chloro-2-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945634
N-(5-acetamido-2-methoxyphenyl)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947807
N-(3-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945762
2-[(4-chlorobenzoyl)amino]-N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945465
N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945620
N-(3,4-difluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945775
N-(2,5-dimethoxyphenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947911
N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756
N-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945786

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945839) is N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is COc1ccc(NC(C)=O)cc1NC(=O)C1CCCc2sc(NC(=O)c3ccc(C)cc3)nc21.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is VLZUOLHMXXPRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-14-7-9-16(10-8-14)23(31)29-25-28-22-18(5-4-6-21(22)34-25)24(32)27-19-13-17(26-15(2)30)11-12-20(19)33-3/h7-13,18H,4-6H2,1-3H3,(H,26,30)(H,27,32)(H,28,29,31).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).