2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

C22H18ClN3O4S — CID 16947758

IUPAC2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1Cl
InChIInChI=1S/C22H18ClN3O4S/c1-11-2-4-13(9-15(11)23)24-21(28)14-5-7-18-19(14)25-22(31-18)26-20(27)12-3-6-16-17(8-12)30-10-29-16/h2-4,6,8-9,14H,5,7,10H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyPXQMREKSWYFASR-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.75
Rot. Bonds4

About 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (PubChem CID 16947758) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
PubChem CID16947758
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC Name2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1Cl
InChIInChI=1S/C22H18ClN3O4S/c1-11-2-4-13(9-15(11)23)24-21(28)14-5-7-18-19(14)25-22(31-18)26-20(27)12-3-6-16-17(8-12)30-10-29-16/h2-4,6,8-9,14H,5,7,10H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyPXQMREKSWYFASR-UHFFFAOYSA-N
XLogP4.75
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945786
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948070
N-(5-acetamido-2-methoxyphenyl)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947807
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946298
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936050
2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947788
2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945913
2-(1,3-benzodioxole-5-carbonylamino)-N-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947762
2-(1,3-benzodioxole-5-carbonylamino)-N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945942
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945923
N-(3,4-dichlorophenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947900
N-(3,4-dichlorophenyl)-2-[(4-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947266

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (CID 16947758) is 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is Cc1ccc(NC(=O)C2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1Cl.
What is the InChIKey of 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The InChIKey is PXQMREKSWYFASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-11-2-4-13(9-15(11)23)24-21(28)14-5-7-18-19(14)25-22(31-18)26-20(27)12-3-6-16-17(8-12)30-10-29-16/h2-4,6,8-9,14H,5,7,10H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 16947758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).