N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide

C16H14N4OS — CID 56783040

IUPACN,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESN#CCN(CC#N)C(=O)c1csc(CCc2ccccc2)n1
InChIInChI=1S/C16H14N4OS/c17-8-10-20(11-9-18)16(21)14-12-22-15(19-14)7-6-13-4-2-1-3-5-13/h1-5,12H,6-7,10-11H2
InChIKeyYGEARHAQOHLHQL-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.42
Rot. Bonds6

About N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide

N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 56783040) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID56783040
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC NameN,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESN#CCN(CC#N)C(=O)c1csc(CCc2ccccc2)n1
InChIInChI=1S/C16H14N4OS/c17-8-10-20(11-9-18)16(21)14-12-22-15(19-14)7-6-13-4-2-1-3-5-13/h1-5,12H,6-7,10-11H2
InChIKeyYGEARHAQOHLHQL-UHFFFAOYSA-N
XLogP2.42
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-cyano-N-methyl-3-oxo-3-[2-(2-phenylethyl)-1,3-thiazol-4-yl]propanamide
CID 98361164
N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
CID 103889818
2-(1-aminoethyl)-N,N-bis(cyanomethyl)-1,3-thiazole-4-carboxamide
CID 66374374
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-methyl-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 99787549
2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 120626005
2-benzyl-N,N-bis(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 78863881
2-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-N-benzyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120632455
2-[2-(4-ethylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82302250
2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033
1-ethyl-1-methyl-3-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]urea
CID 71923156
N-(4-hydroxy-2,2-dimethylpentyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 111479812
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 56783040) is N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide is N#CCN(CC#N)C(=O)c1csc(CCc2ccccc2)n1.
What is the InChIKey of N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YGEARHAQOHLHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c17-8-10-20(11-9-18)16(21)14-12-22-15(19-14)7-6-13-4-2-1-3-5-13/h1-5,12H,6-7,10-11H2.
What are the key properties of N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 310.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56783040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).