1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide

C14H14N4OS — CID 118981004

IUPAC1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)C3CCN(C#N)C3)sc2c1
InChIInChI=1S/C14H14N4OS/c1-9-2-3-11-12(6-9)20-14(16-11)17-13(19)10-4-5-18(7-10)8-15/h2-3,6,10H,4-5,7H2,1H3,(H,16,17,19)
InChIKeyNPYGSCRIQNSVGI-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.35
Rot. Bonds2

About 1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide

1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 118981004) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID118981004
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)C3CCN(C#N)C3)sc2c1
InChIInChI=1S/C14H14N4OS/c1-9-2-3-11-12(6-9)20-14(16-11)17-13(19)10-4-5-18(7-10)8-15/h2-3,6,10H,4-5,7H2,1H3,(H,16,17,19)
InChIKeyNPYGSCRIQNSVGI-UHFFFAOYSA-N
XLogP2.35
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N-[6-(5-methyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980455
(3S)-1-cyano-N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[6-(4-methoxyphenyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 162070305
N-(6-methyl-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 19582082
(3R)-1-(cyclopropanecarbonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 94819627
1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980962
N-(6-methyl-1,3-benzothiazol-2-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118896
1-(3,5-dimethylbenzoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 46491452
1-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609369
1-butanoyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 60526922
1-(furan-2-carbonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 6463050
N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 2505907
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (CID 118981004) is 1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is Cc1ccc2nc(NC(=O)C3CCN(C#N)C3)sc2c1.
What is the InChIKey of 1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is NPYGSCRIQNSVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-2-3-11-12(6-9)20-14(16-11)17-13(19)10-4-5-18(7-10)8-15/h2-3,6,10H,4-5,7H2,1H3,(H,16,17,19).
What are the key properties of 1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 286.36 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118981004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).