N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide

C16H22N4OS — CID 136533412

IUPACN-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide
SMILESCc1nc(C2CCCN2CC(=O)NC(C)(C#N)C2CC2)cs1
InChIInChI=1S/C16H22N4OS/c1-11-18-13(9-22-11)14-4-3-7-20(14)8-15(21)19-16(2,10-17)12-5-6-12/h9,12,14H,3-8H2,1-2H3,(H,19,21)
InChIKeyYPLRARLGKUQYBX-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.40
Rot. Bonds5

About N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide

N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide (PubChem CID 136533412) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide
PubChem CID136533412
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide
SMILESCc1nc(C2CCCN2CC(=O)NC(C)(C#N)C2CC2)cs1
InChIInChI=1S/C16H22N4OS/c1-11-18-13(9-22-11)14-4-3-7-20(14)8-15(21)19-16(2,10-17)12-5-6-12/h9,12,14H,3-8H2,1-2H3,(H,19,21)
InChIKeyYPLRARLGKUQYBX-UHFFFAOYSA-N
XLogP2.40
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 100844062
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 11923842
methyl (2R)-1-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]piperidine-2-carboxylate
CID 79835554
1-(2-methylpiperidin-1-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]ethanone
CID 136533413
2-methyl-1-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]propan-2-amine;hydrochloride
CID 120848647
N-(1-cyano-1-cyclopropylethyl)-2-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]acetamide
CID 111753190
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide
CID 97100147
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9128230
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 31992247
N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 78559086
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756933
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(2R,4R)-2-(furan-2-yl)-4-methylpiperidin-1-yl]acetamide
CID 129423726

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide (CID 136533412) is N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide is Cc1nc(C2CCCN2CC(=O)NC(C)(C#N)C2CC2)cs1.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is YPLRARLGKUQYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-18-13(9-22-11)14-4-3-7-20(14)8-15(21)19-16(2,10-17)12-5-6-12/h9,12,14H,3-8H2,1-2H3,(H,19,21).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide?
N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 318.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 136533412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).