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

C20H21N3O3S — CID 2108937

IUPAC4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)sc2C)cc1
InChIInChI=1S/C20H21N3O3S/c1-10-16(12(3)24)11(2)21-17(10)19(25)23-20-22-18(13(4)27-20)14-6-8-15(26-5)9-7-14/h6-9,21H,1-5H3,(H,22,23,25)
InChIKeyFRZSLDHOIQVLBK-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.53
Rot. Bonds5

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

4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 2108937) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID2108937
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)sc2C)cc1
InChIInChI=1S/C20H21N3O3S/c1-10-16(12(3)24)11(2)21-17(10)19(25)23-20-22-18(13(4)27-20)14-6-8-15(26-5)9-7-14/h6-9,21H,1-5H3,(H,22,23,25)
InChIKeyFRZSLDHOIQVLBK-UHFFFAOYSA-N
XLogP4.53
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 2108937) is 4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is COc1ccc(-c2nc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)sc2C)cc1.
What is the InChIKey of 4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is FRZSLDHOIQVLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-10-16(12(3)24)11(2)21-17(10)19(25)23-20-22-18(13(4)27-20)14-6-8-15(26-5)9-7-14/h6-9,21H,1-5H3,(H,22,23,25).
What are the key properties of 4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 2108937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).