(2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

C21H20N4O3S — CID 154636977

IUPAC(2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O3S/c1-14-9-10-16(18(12-14)25(27)28)23-21(26)24-11-5-8-17(24)20-22-13-19(29-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,17H,5,8,11H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyFGDPMXRJRHRZPX-KRWDZBQOSA-N
MW408.48 g/mol
LogP5.40
Rot. Bonds4

About (2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

(2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 154636977) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID154636977
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O3S/c1-14-9-10-16(18(12-14)25(27)28)23-21(26)24-11-5-8-17(24)20-22-13-19(29-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,17H,5,8,11H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyFGDPMXRJRHRZPX-KRWDZBQOSA-N
XLogP5.40
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636964
N-(4-methoxyphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 175373981
(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 51855647
(2S)-2-(2-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 94080933
N-[5-methyl-2-(oxan-4-yl)phenyl]-2-phenylpyrrolidine-1-carboxamide
CID 170680012
N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 35777806
(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 92500015
N-(3-chlorophenyl)-5-[(2S)-1-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070902
(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 7231950
1-methyl-N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(1-methylpiperidine-4-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 88934791
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate
CID 42928905
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 138481661

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (CID 154636977) is (2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)s2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is FGDPMXRJRHRZPX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-9-10-16(18(12-14)25(27)28)23-21(26)24-11-5-8-17(24)20-22-13-19(29-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,17H,5,8,11H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
(2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methyl-2-nitrophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154636977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).