(2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide

C18H25N5O2S — CID 56714267

IUPAC(2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide
SMILESCC(C)N(Cc1nccn1C)C(=O)[C@@H]1C[C@@H](NC(=O)c2cccs2)CN1
InChIInChI=1S/C18H25N5O2S/c1-12(2)23(11-16-19-6-7-22(16)3)18(25)14-9-13(10-20-14)21-17(24)15-5-4-8-26-15/h4-8,12-14,20H,9-11H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
InChIKeyAWASIQWNUJHBLQ-KGLIPLIRSA-N
MW375.50 g/mol
LogP1.38
Rot. Bonds6

About (2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide

(2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide (PubChem CID 56714267) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is (2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide
PubChem CID56714267
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name(2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide
SMILESCC(C)N(Cc1nccn1C)C(=O)[C@@H]1C[C@@H](NC(=O)c2cccs2)CN1
InChIInChI=1S/C18H25N5O2S/c1-12(2)23(11-16-19-6-7-22(16)3)18(25)14-9-13(10-20-14)21-17(24)15-5-4-8-26-15/h4-8,12-14,20H,9-11H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
InChIKeyAWASIQWNUJHBLQ-KGLIPLIRSA-N
XLogP1.38
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-Imidazol-1-yl-propylcarbamoyl)-2-thiophen-2-yl-vinyl]-4-methyl-benzamide
CID 2874139
N-[(E)-1-(3-Imidazol-1-yl-propylcarbamoyl)-2-thiophen-2-yl-vinyl]-4-methyl-benzamide
CID 5862967
N-[3-(1H-imidazol-1-yl)propyl]-5-methylthiophene-2-carboxamide
CID 13371091
(2S)-N-(1,3-thiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2474608
N-[4-(1H-imidazol-1-yl)butyl]-2-thiophenecarboxamide
CID 13371093
5-Chloro-thiophene-2-carboxylic acid (3-imidazol-1-yl-butyl)-amide
CID 13371096
N-(3-imidazol-1-ylpropyl)-5-methylthiophene-3-carboxamide
CID 2971216
N-[1-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-2-(2-thienyl)vinyl]-2-thiophenecarboxamide
CID 5764699
N-[(E)-1-(3-Imidazol-1-yl-propylcarbamoyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 5936486
N-[3-(1H-imidazol-1-yl)propyl]-2-thiophenecarboxamide
CID 2842773
N-(3-imidazol-1-ylpropyl)-3-methylthiophene-2-carboxamide
CID 35523911
5-chloro-N-[3-(2-methylimidazol-1-yl)propyl]thiophene-2-carboxamide
CID 44265593

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide (CID 56714267) is (2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide is CC(C)N(Cc1nccn1C)C(=O)[C@@H]1C[C@@H](NC(=O)c2cccs2)CN1.
What is the InChIKey of (2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide?
The InChIKey is AWASIQWNUJHBLQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-12(2)23(11-16-19-6-7-22(16)3)18(25)14-9-13(10-20-14)21-17(24)15-5-4-8-26-15/h4-8,12-14,20H,9-11H2,1-3H3,(H,21,24)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56714267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).