2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C22H22N4O3S2 — CID 138673819

IUPAC2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2cccnc2)cc1)C1CCCc2sc(NS(=O)(=O)C3CC3)nc21
InChIInChI=1S/C22H22N4O3S2/c27-21(24-16-8-6-14(7-9-16)15-3-2-12-23-13-15)18-4-1-5-19-20(18)25-22(30-19)26-31(28,29)17-10-11-17/h2-3,6-9,12-13,17-18H,1,4-5,10-11H2,(H,24,27)(H,25,26)
InChIKeyDJPIXBDCVJAGKR-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.17
Rot. Bonds6

About 2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 138673819) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID138673819
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2cccnc2)cc1)C1CCCc2sc(NS(=O)(=O)C3CC3)nc21
InChIInChI=1S/C22H22N4O3S2/c27-21(24-16-8-6-14(7-9-16)15-3-2-12-23-13-15)18-4-1-5-19-20(18)25-22(30-19)26-31(28,29)17-10-11-17/h2-3,6-9,12-13,17-18H,1,4-5,10-11H2,(H,24,27)(H,25,26)
InChIKeyDJPIXBDCVJAGKR-UHFFFAOYSA-N
XLogP4.17
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-(4-pyridin-3-ylphenyl)prop-2-enamide
CID 138673575
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-2-methoxy-N-(4-pyridin-3-ylphenyl)acetamide
CID 138673721
2-(cyclopropylsulfonylamino)-N-[4-(5-fluoro-3-pyridinyl)phenyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-6-carboxamide
CID 138701205
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide
CID 138673665
N-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945756
ethyl 4-[[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
CID 16945769
methyl 4-[[2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl]amino]benzoate
CID 16945610
(4R)-2-benzamido-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40926076
N-(3-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945762
2-benzamido-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945305
N-(3-fluorophenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945755
ethyl 2-(cyclopropylsulfonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 138673799

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 138673819) is 2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is O=C(Nc1ccc(-c2cccnc2)cc1)C1CCCc2sc(NS(=O)(=O)C3CC3)nc21.
What is the InChIKey of 2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is DJPIXBDCVJAGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c27-21(24-16-8-6-14(7-9-16)15-3-2-12-23-13-15)18-4-1-5-19-20(18)25-22(30-19)26-31(28,29)17-10-11-17/h2-3,6-9,12-13,17-18H,1,4-5,10-11H2,(H,24,27)(H,25,26).
What are the key properties of 2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylsulfonylamino)-N-(4-pyridin-3-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 138673819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).