4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C18H18ClN5O3S — CID 56551090

IUPAC4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(Cl)cc1NCCC(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1
InChIInChI=1S/C18H18ClN5O3S/c1-27-15-3-2-11(19)7-12(15)21-5-4-16(25)24-18-23-14(9-28-18)10-6-13(17(20)26)22-8-10/h2-3,6-9,21-22H,4-5H2,1H3,(H2,20,26)(H,23,24,25)
InChIKeyFQCPMAUASWPRCW-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.34
Rot. Bonds8

About 4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 56551090) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is 4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID56551090
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC Name4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(Cl)cc1NCCC(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1
InChIInChI=1S/C18H18ClN5O3S/c1-27-15-3-2-11(19)7-12(15)21-5-4-16(25)24-18-23-14(9-28-18)10-6-13(17(20)26)22-8-10/h2-3,6-9,21-22H,4-5H2,1H3,(H2,20,26)(H,23,24,25)
InChIKeyFQCPMAUASWPRCW-UHFFFAOYSA-N
XLogP3.34
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[[2-(2,4-dichlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46531472
4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47019644
3-(5-chloro-2-methoxyanilino)-N-(1H-pyrazol-4-yl)propanamide
CID 51096700
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646
4-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55527955
4-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 47152417
4-[3-(5-chloro-2-methoxyanilino)propanoylamino]benzamide
CID 56784810
4-[2-[(5-chloro-2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30710663
3-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 109038111
4-amino-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 92944336
4-[2-[3-(2-hydroxyphenyl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 38151893
4-(2,4-dichlorophenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19183987

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 56551090) is 4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is COc1ccc(Cl)cc1NCCC(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1.
What is the InChIKey of 4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is FQCPMAUASWPRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c1-27-15-3-2-11(19)7-12(15)21-5-4-16(25)24-18-23-14(9-28-18)10-6-13(17(20)26)22-8-10/h2-3,6-9,21-22H,4-5H2,1H3,(H2,20,26)(H,23,24,25).
What are the key properties of 4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 419.89 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 56551090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).