N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

C14H16N6OS — CID 95289284

IUPACN-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
SMILESN#Cc1ccsc1NC(=O)CN1CCC[C@H]1Cn1cncn1
InChIInChI=1S/C14H16N6OS/c15-6-11-3-5-22-14(11)18-13(21)8-19-4-1-2-12(19)7-20-10-16-9-17-20/h3,5,9-10,12H,1-2,4,7-8H2,(H,18,21)/t12-/m0/s1
InChIKeyOOXNKOMWIBSABS-LBPRGKRZSA-N
MW316.39 g/mol
LogP1.31
Rot. Bonds5

About N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide (PubChem CID 95289284) has the molecular formula C14H16N6OS and a molecular weight of 316.39 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
PubChem CID95289284
Molecular FormulaC14H16N6OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
SMILESN#Cc1ccsc1NC(=O)CN1CCC[C@H]1Cn1cncn1
InChIInChI=1S/C14H16N6OS/c15-6-11-3-5-22-14(11)18-13(21)8-19-4-1-2-12(19)7-20-10-16-9-17-20/h3,5,9-10,12H,1-2,4,7-8H2,(H,18,21)/t12-/m0/s1
InChIKeyOOXNKOMWIBSABS-LBPRGKRZSA-N
XLogP1.31
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-thiazol-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95323473
1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441838
N-[(1R)-1-thiophen-2-ylethyl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 129429028
N-(5-methyl-1,2-oxazol-3-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95304967
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 95569836
1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95329045
N,N-diethyl-3-[[2-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 146125332
N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]acetamide
CID 95271014
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]acetamide
CID 95271015
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95979170
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927
N-(1-ethylpiperidin-4-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95307679

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide (CID 95289284) is N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide is N#Cc1ccsc1NC(=O)CN1CCC[C@H]1Cn1cncn1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is OOXNKOMWIBSABS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N6OS/c15-6-11-3-5-22-14(11)18-13(21)8-19-4-1-2-12(19)7-20-10-16-9-17-20/h3,5,9-10,12H,1-2,4,7-8H2,(H,18,21)/t12-/m0/s1.
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 316.39 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 95289284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).