N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

C22H18ClN3O4S — CID 16947378

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCC2C(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O4S/c23-14-4-2-13(3-5-14)20(27)26-22-25-19-15(6-8-18(19)31-22)21(28)24-10-12-1-7-16-17(9-12)30-11-29-16/h1-5,7,9,15H,6,8,10-11H2,(H,24,28)(H,25,26,27)
InChIKeyMUHMNQSQXWMOHI-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.12
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (PubChem CID 16947378) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
PubChem CID16947378
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCC2C(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O4S/c23-14-4-2-13(3-5-14)20(27)26-22-25-19-15(6-8-18(19)31-22)21(28)24-10-12-1-7-16-17(9-12)30-11-29-16/h1-5,7,9,15H,6,8,10-11H2,(H,24,28)(H,25,26,27)
InChIKeyMUHMNQSQXWMOHI-UHFFFAOYSA-N
XLogP4.12
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorobenzoyl)amino]-N-(pyridin-4-ylmethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947465
2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945888
N-[(4-chlorophenyl)methyl]-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948014
2-(1,3-benzodioxole-5-carbonylamino)-N-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947694
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946298
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-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947762
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946309
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40935995
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947758
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936000
2-(1,3-benzodioxole-5-carbonylamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945873

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (CID 16947378) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is O=C(Nc1nc2c(s1)CCC2C(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The InChIKey is MUHMNQSQXWMOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c23-14-4-2-13(3-5-14)20(27)26-22-25-19-15(6-8-18(19)31-22)21(28)24-10-12-1-7-16-17(9-12)30-11-29-16/h1-5,7,9,15H,6,8,10-11H2,(H,24,28)(H,25,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 16947378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).