4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C21H23ClN4O4S — CID 55527956

IUPAC4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C21H23ClN4O4S/c1-11(2)4-5-30-18-14(22)6-12(8-17(18)29-3)20(28)26-21-25-16(10-31-21)13-7-15(19(23)27)24-9-13/h6-11,24H,4-5H2,1-3H3,(H2,23,27)(H,25,26,28)
InChIKeyBANRBXFBUPOMHI-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.58
Rot. Bonds9

About 4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55527956) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is 4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID55527956
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC Name4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C21H23ClN4O4S/c1-11(2)4-5-30-18-14(22)6-12(8-17(18)29-3)20(28)26-21-25-16(10-31-21)13-7-15(19(23)27)24-9-13/h6-11,24H,4-5H2,1-3H3,(H2,23,27)(H,25,26,28)
InChIKeyBANRBXFBUPOMHI-UHFFFAOYSA-N
XLogP4.58
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46539593
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646
3,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 4009017
4-(2-amino-2-oxoethoxy)-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 27446268
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47019644
4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 56551090
4-(2-amino-2-oxoethoxy)-3-chloro-N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-5-methoxybenzamide
CID 24590822
N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride
CID 120508088
4-[2-[(5-bromo-2-chlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30658540
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide
CID 55521138
4-(2-amino-2-oxoethoxy)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 27445317

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 55527956) is 4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is COc1cc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc(Cl)c1OCCC(C)C.
What is the InChIKey of 4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is BANRBXFBUPOMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c1-11(2)4-5-30-18-14(22)6-12(8-17(18)29-3)20(28)26-21-25-16(10-31-21)13-7-15(19(23)27)24-9-13/h6-11,24H,4-5H2,1-3H3,(H2,23,27)(H,25,26,28).
What are the key properties of 4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 462.96 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55527956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).