4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C20H21N3O4S — CID 8873202

IUPAC4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2)c1
InChIInChI=1S/C20H21N3O4S/c1-10-17(12(3)24)11(2)21-18(10)19(25)23-20-22-15(9-28-20)14-8-13(26-4)6-7-16(14)27-5/h6-9,21H,1-5H3,(H,22,23,25)
InChIKeyXPFHQXSEZASLSA-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.23
Rot. Bonds6

About 4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 8873202) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID8873202
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2)c1
InChIInChI=1S/C20H21N3O4S/c1-10-17(12(3)24)11(2)21-18(10)19(25)23-20-22-15(9-28-20)14-8-13(26-4)6-7-16(14)27-5/h6-9,21H,1-5H3,(H,22,23,25)
InChIKeyXPFHQXSEZASLSA-UHFFFAOYSA-N
XLogP4.23
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 2108937
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 9142272
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 24686381
methyl 5-[2-(3-methoxyanilino)-5-methyl-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9503105
2-[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41189573
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-1H-indole-2-carboxamide
CID 21249499
N-(4-(2,5-dimethoxyphenyl)thiazol-2-yl)-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 16952183
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616498
ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616611
methyl 5-[[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 29623090
4-acetyl-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 29623119
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 31992446

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 8873202) is 4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is COc1ccc(OC)c(-c2csc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2)c1.
What is the InChIKey of 4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is XPFHQXSEZASLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-10-17(12(3)24)11(2)21-18(10)19(25)23-20-22-15(9-28-20)14-8-13(26-4)6-7-16(14)27-5/h6-9,21H,1-5H3,(H,22,23,25).
What are the key properties of 4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8873202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).