(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide

C23H25FN4O2S — CID 15949234

IUPAC(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2n1C)c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2S/c1-15(16-9-11-17(24)12-10-16)25-22(30)20-8-5-13-28(20)21(29)14-31-23-26-18-6-3-4-7-19(18)27(23)2/h3-4,6-7,9-12,15,20H,5,8,13-14H2,1-2H3,(H,25,30)/t15-,20-/m0/s1
InChIKeyACFQZMVECGRWRY-YWZLYKJASA-N
MW440.54 g/mol
LogP3.67
Rot. Bonds6

About (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide (PubChem CID 15949234) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide
PubChem CID15949234
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2n1C)c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2S/c1-15(16-9-11-17(24)12-10-16)25-22(30)20-8-5-13-28(20)21(29)14-31-23-26-18-6-3-4-7-19(18)27(23)2/h3-4,6-7,9-12,15,20H,5,8,13-14H2,1-2H3,(H,25,30)/t15-,20-/m0/s1
InChIKeyACFQZMVECGRWRY-YWZLYKJASA-N
XLogP3.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(3-oxo-2-phenylinden-1-yl)pyrrolidine-2-carboxamide
CID 15949963
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 15949784
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 57457633
ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
CID 40673761
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile
CID 112810418
ethane;N-[1-(4-fluorophenyl)ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide;3-methyl-1,2-oxazole
CID 170578308
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 40829608
N-[(1S)-1-(3-fluorophenyl)ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385869
(2S)-1-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-N-(2,2-difluoro-1-phenylethyl)pyrrolidine-2-carboxamide
CID 15949044

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide (CID 15949234) is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2n1C)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is ACFQZMVECGRWRY-YWZLYKJASA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-15(16-9-11-17(24)12-10-16)25-22(30)20-8-5-13-28(20)21(29)14-31-23-26-18-6-3-4-7-19(18)27(23)2/h3-4,6-7,9-12,15,20H,5,8,13-14H2,1-2H3,(H,25,30)/t15-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15949234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).