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

C23H21N3O6S — CID 16948070

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc3c(s2)CCC3C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H21N3O6S/c1-29-14-7-12(8-15(10-14)30-2)21(27)26-23-25-20-16(4-6-19(20)33-23)22(28)24-13-3-5-17-18(9-13)32-11-31-17/h3,5,7-10,16H,4,6,11H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyXTQZRGMHCLRMBO-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.81
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (PubChem CID 16948070) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
PubChem CID16948070
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc3c(s2)CCC3C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H21N3O6S/c1-29-14-7-12(8-15(10-14)30-2)21(27)26-23-25-20-16(4-6-19(20)33-23)22(28)24-13-3-5-17-18(9-13)32-11-31-17/h3,5,7-10,16H,4,6,11H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyXTQZRGMHCLRMBO-UHFFFAOYSA-N
XLogP3.81
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945923
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948081
N-(3-acetylphenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948052
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-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945786
N-(3-chlorophenyl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948040
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947758
N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947906
N-(3,4-dichlorophenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947900
N-cyclopropyl-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948102
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946298
2-[(4-methoxybenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947873

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (CID 16948070) is N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is COc1cc(OC)cc(C(=O)Nc2nc3c(s2)CCC3C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The InChIKey is XTQZRGMHCLRMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-29-14-7-12(8-15(10-14)30-2)21(27)26-23-25-20-16(4-6-19(20)33-23)22(28)24-13-3-5-17-18(9-13)32-11-31-17/h3,5,7-10,16H,4,6,11H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 16948070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).