1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

C20H20N4O4S — CID 3862445

IUPAC1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCOc1ccc(-c2nc(-c3cc(C(N)=O)c(C)n3CC3CC3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O4S/c1-11-14(19(21)25)8-16(23(11)9-12-3-4-12)15-10-29-20(22-15)13-5-6-18(28-2)17(7-13)24(26)27/h5-8,10,12H,3-4,9H2,1-2H3,(H2,21,25)
InChIKeyOYNOYBXOTLPZBC-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.01
Rot. Bonds7

About 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 3862445) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
PubChem CID3862445
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCOc1ccc(-c2nc(-c3cc(C(N)=O)c(C)n3CC3CC3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O4S/c1-11-14(19(21)25)8-16(23(11)9-12-3-4-12)15-10-29-20(22-15)13-5-6-18(28-2)17(7-13)24(26)27/h5-8,10,12H,3-4,9H2,1-2H3,(H2,21,25)
InChIKeyOYNOYBXOTLPZBC-UHFFFAOYSA-N
XLogP4.01
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclohexylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081994
1-[(2-methoxyphenyl)methyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3857906
[4-[4-carbamoyl-1-(cyclopropylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
CID 3862308
1-(cyclopropylmethyl)-2-methyl-5-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 134082330
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081993
1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
CID 2746991
1-[(3,5-dimethoxyphenyl)methyl]-5-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 134082093
[1-(cyclopropylmethyl)-5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 134082627
1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740241
butanamide;5-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid
CID 161041506
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081995
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxylic acid
CID 3565861

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 3862445) is 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is COc1ccc(-c2nc(-c3cc(C(N)=O)c(C)n3CC3CC3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The InChIKey is OYNOYBXOTLPZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-11-14(19(21)25)8-16(23(11)9-12-3-4-12)15-10-29-20(22-15)13-5-6-18(28-2)17(7-13)24(26)27/h5-8,10,12H,3-4,9H2,1-2H3,(H2,21,25).
What are the key properties of 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3862445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).