N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide

C16H19N3OS2 — CID 122135803

IUPACN-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)SC2=NCCS2)cc1
InChIInChI=1S/C16H19N3OS2/c1-12-4-6-14(7-5-12)19(10-3-8-17)15(20)13(2)22-16-18-9-11-21-16/h4-7,13H,3,9-11H2,1-2H3
InChIKeyUYZMSTVCXDYUST-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.47
Rot. Bonds5

About N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide

N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide (PubChem CID 122135803) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide
PubChem CID122135803
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC NameN-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(CCC#N)C(=O)C(C)SC2=NCCS2)cc1
InChIInChI=1S/C16H19N3OS2/c1-12-4-6-14(7-5-12)19(10-3-8-17)15(20)13(2)22-16-18-9-11-21-16/h4-7,13H,3,9-11H2,1-2H3
InChIKeyUYZMSTVCXDYUST-UHFFFAOYSA-N
XLogP3.47
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55526090
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55541344
N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 75692406
N-(2-cyanoethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55562611
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112810702
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55541235
N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55523486
(2S)-N-(2-cyanoethyl)-N-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7680519
2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55540839
(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877968
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55525509

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide (CID 122135803) is N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide is Cc1ccc(N(CCC#N)C(=O)C(C)SC2=NCCS2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide?
The InChIKey is UYZMSTVCXDYUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-12-4-6-14(7-5-12)19(10-3-8-17)15(20)13(2)22-16-18-9-11-21-16/h4-7,13H,3,9-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide?
N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide has a molecular weight of 333.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 122135803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).