(2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C20H21N5O2S — CID 47066876

IUPAC(2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nccn1-c1cc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)ccn1
InChIInChI=1S/C20H21N5O2S/c1-14-21-8-10-24(14)18-12-15(6-7-22-18)13-23-19(26)16-4-2-9-25(16)20(27)17-5-3-11-28-17/h3,5-8,10-12,16H,2,4,9,13H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyAVBLVISGQQCTHH-INIZCTEOSA-N
MW395.49 g/mol
LogP2.56
Rot. Bonds5

About (2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 47066876) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is (2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID47066876
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name(2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nccn1-c1cc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)ccn1
InChIInChI=1S/C20H21N5O2S/c1-14-21-8-10-24(14)18-12-15(6-7-22-18)13-23-19(26)16-4-2-9-25(16)20(27)17-5-3-11-28-17/h3,5-8,10-12,16H,2,4,9,13H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyAVBLVISGQQCTHH-INIZCTEOSA-N
XLogP2.56
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 47037457
(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 40953123
(2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 37017595
(2S)-N-[(2-methylpyrimidin-4-yl)methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 124626241
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 25347508
(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
(2S)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24516955
(2S)-N-(pyridin-4-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53300888
(2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55938910
N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78875900
(2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 52822946
(2S)-2-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]pyrrolidine-1,2-dicarboxamide
CID 131915667

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 47066876) is (2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1nccn1-c1cc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)ccn1.
What is the InChIKey of (2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is AVBLVISGQQCTHH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-14-21-8-10-24(14)18-12-15(6-7-22-18)13-23-19(26)16-4-2-9-25(16)20(27)17-5-3-11-28-17/h3,5-8,10-12,16H,2,4,9,13H2,1H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 47066876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).