1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

C21H20N4O3S — CID 3861207

IUPAC1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCc1cc(-c2nc(-c3cc(C(N)=O)c(C)n3CCc3ccc(O)cc3)cs2)no1
InChIInChI=1S/C21H20N4O3S/c1-12-9-17(24-28-12)21-23-18(11-29-21)19-10-16(20(22)27)13(2)25(19)8-7-14-3-5-15(26)6-4-14/h3-6,9-11,26H,7-8H2,1-2H3,(H2,22,27)
InChIKeyNEYWLLHJQCTOLV-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.93
Rot. Bonds6

About 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide

1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (PubChem CID 3861207) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
PubChem CID3861207
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
SMILESCc1cc(-c2nc(-c3cc(C(N)=O)c(C)n3CCc3ccc(O)cc3)cs2)no1
InChIInChI=1S/C21H20N4O3S/c1-12-9-17(24-28-12)21-23-18(11-29-21)19-10-16(20(22)27)13(2)25(19)8-7-14-3-5-15(26)6-4-14/h3-6,9-11,26H,7-8H2,1-2H3,(H2,22,27)
InChIKeyNEYWLLHJQCTOLV-UHFFFAOYSA-N
XLogP3.93
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081995
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081993
2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3847884
5-(2-anilino-1,3-thiazol-4-yl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 134082228
1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 4598977
5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-2-methyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
CID 134082061
1-[(4-chlorophenyl)methyl]-2-methyl-5-(2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3858700
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3565861
1-[2-(4-methoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methyl-N-(2-methylpropyl)pyrrole-3-carboxamide
CID 4204291
1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3844613
methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate
CID 4597271
2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 4598975

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide (CID 3861207) is 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is Cc1cc(-c2nc(-c3cc(C(N)=O)c(C)n3CCc3ccc(O)cc3)cs2)no1.
What is the InChIKey of 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is NEYWLLHJQCTOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12-9-17(24-28-12)21-23-18(11-29-21)19-10-16(20(22)27)13(2)25(19)8-7-14-3-5-15(26)6-4-14/h3-6,9-11,26H,7-8H2,1-2H3,(H2,22,27).
What are the key properties of 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide?
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 3861207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).