2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide

C18H16N4OS2 — CID 47045226

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide
SMILESCn1cccc1-c1csc(NC(=O)CSCc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H16N4OS2/c1-22-8-2-3-16(22)15-11-25-18(20-15)21-17(23)12-24-10-14-6-4-13(9-19)5-7-14/h2-8,11H,10,12H2,1H3,(H,20,21,23)
InChIKeyHTPBNCQEBNEZOQ-UHFFFAOYSA-N
MW368.49 g/mol
LogP3.89
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 47045226) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID47045226
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide
SMILESCn1cccc1-c1csc(NC(=O)CSCc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H16N4OS2/c1-22-8-2-3-16(22)15-11-25-18(20-15)21-17(23)12-24-10-14-6-4-13(9-19)5-7-14/h2-8,11H,10,12H2,1H3,(H,20,21,23)
InChIKeyHTPBNCQEBNEZOQ-UHFFFAOYSA-N
XLogP3.89
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16547912
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8718906
2-cyano-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 146190059
2-[(4-methylphenyl)methylsulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16615164
2-[(4-cyanophenyl)methylsulfanyl]-N-(3-phenyl-1,2-thiazol-5-yl)acetamide
CID 86974990
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-cyanophenyl)propanamide
CID 41486929
methyl 2-[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
CID 16544084
2-[(4-cyanophenyl)methylsulfanyl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)acetamide
CID 55976972
2-(4-cyanophenoxy)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
CID 4799321
ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate
CID 2334522
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 17402951
N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]-3-methylsulfanylthiophene-2-carboxamide
CID 167777886

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide (CID 47045226) is 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide is Cn1cccc1-c1csc(NC(=O)CSCc2ccc(C#N)cc2)n1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is HTPBNCQEBNEZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-22-8-2-3-16(22)15-11-25-18(20-15)21-17(23)12-24-10-14-6-4-13(9-19)5-7-14/h2-8,11H,10,12H2,1H3,(H,20,21,23).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 368.49 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 47045226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).