2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C23H25N5O3S — CID 45192418

IUPAC2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCc1cccc(C(=O)Nc2nc3c(s2)C(=O)CC(C(=O)N(C)Cc2nccn2C)C3)c1C
InChIInChI=1S/C23H25N5O3S/c1-13-6-5-7-16(14(13)2)21(30)26-23-25-17-10-15(11-18(29)20(17)32-23)22(31)28(4)12-19-24-8-9-27(19)3/h5-9,15H,10-12H2,1-4H3,(H,25,26,30)
InChIKeyQRFHCIYHNOFWFV-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.15
Rot. Bonds5

About 2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 45192418) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID45192418
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCc1cccc(C(=O)Nc2nc3c(s2)C(=O)CC(C(=O)N(C)Cc2nccn2C)C3)c1C
InChIInChI=1S/C23H25N5O3S/c1-13-6-5-7-16(14(13)2)21(30)26-23-25-17-10-15(11-18(29)20(17)32-23)22(31)28(4)12-19-24-8-9-27(19)3/h5-9,15H,10-12H2,1-4H3,(H,25,26,30)
InChIKeyQRFHCIYHNOFWFV-UHFFFAOYSA-N
XLogP3.15
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(2,3-dimethylbenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125161082
N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide
CID 125156900
2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45192405
2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42289849
N-methyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 54873646
(5S)-2-(butanoylamino)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125176641
(5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42274064
2,3-difluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 62662294
(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
N-(2,3-dimethylphenyl)-2-(1-methylimidazol-2-yl)acetamide
CID 110474610
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 45192418) is 2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)CC(C(=O)N(C)Cc2nccn2C)C3)c1C.
What is the InChIKey of 2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is QRFHCIYHNOFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-13-6-5-7-16(14(13)2)21(30)26-23-25-17-10-15(11-18(29)20(17)32-23)22(31)28(4)12-19-24-8-9-27(19)3/h5-9,15H,10-12H2,1-4H3,(H,25,26,30).
What are the key properties of 2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylbenzoyl)amino]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 45192418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).