(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

C14H19N5OS — CID 94120095

IUPAC(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC[C@H]1c1cccs1)c1nncn1C
InChIInChI=1S/C14H19N5OS/c1-10(13-17-15-9-18(13)2)16-14(20)19-7-3-5-11(19)12-6-4-8-21-12/h4,6,8-11H,3,5,7H2,1-2H3,(H,16,20)/t10-,11+/m1/s1
InChIKeyWVTDISONWCPHOZ-MNOVXSKESA-N
MW305.41 g/mol
LogP2.48
Rot. Bonds3

About (2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 94120095) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID94120095
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC[C@H]1c1cccs1)c1nncn1C
InChIInChI=1S/C14H19N5OS/c1-10(13-17-15-9-18(13)2)16-14(20)19-7-3-5-11(19)12-6-4-8-21-12/h4,6,8-11H,3,5,7H2,1-2H3,(H,16,20)/t10-,11+/m1/s1
InChIKeyWVTDISONWCPHOZ-MNOVXSKESA-N
XLogP2.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2R)-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (CID 94120095) is (2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is C[C@@H](NC(=O)N1CCC[C@H]1c1cccs1)c1nncn1C.
What is the InChIKey of (2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is WVTDISONWCPHOZ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19N5OS/c1-10(13-17-15-9-18(13)2)16-14(20)19-7-3-5-11(19)12-6-4-8-21-12/h4,6,8-11H,3,5,7H2,1-2H3,(H,16,20)/t10-,11+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
(2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 305.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 94120095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).