N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide

C20H17N3OS2 — CID 18585565

IUPACN-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide
SMILESN#Cc1ccc(-c2csc(NC(=O)CCCSc3ccccc3)n2)cc1
InChIInChI=1S/C20H17N3OS2/c21-13-15-8-10-16(11-9-15)18-14-26-20(22-18)23-19(24)7-4-12-25-17-5-2-1-3-6-17/h1-3,5-6,8-11,14H,4,7,12H2,(H,22,23,24)
InChIKeyHJOFXZCYXDAPGG-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.19
Rot. Bonds7

About N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide

N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide (PubChem CID 18585565) has the molecular formula C20H17N3OS2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide
PubChem CID18585565
Molecular FormulaC20H17N3OS2
Molecular Weight379.51 g/mol
Exact Mass379.08
IUPAC NameN-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide
SMILESN#Cc1ccc(-c2csc(NC(=O)CCCSc3ccccc3)n2)cc1
InChIInChI=1S/C20H17N3OS2/c21-13-15-8-10-16(11-9-15)18-14-26-20(22-18)23-19(24)7-4-12-25-17-5-2-1-3-6-17/h1-3,5-6,8-11,14H,4,7,12H2,(H,22,23,24)
InChIKeyHJOFXZCYXDAPGG-UHFFFAOYSA-N
XLogP5.19
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)sulfanyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 41086951
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-4-phenylsulfanylbutanamide
CID 4038932
2-cyano-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 146190059
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086080
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-cyanophenyl)propanamide
CID 41486929
N-[[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-methylsulfamoyl]benzamide
CID 153333150
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-phenoxybutanamide
CID 19173206
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874
S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate
CID 163269958
4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
CID 41086076
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8718906

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide (CID 18585565) is N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide is N#Cc1ccc(-c2csc(NC(=O)CCCSc3ccccc3)n2)cc1.
What is the InChIKey of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide?
The InChIKey is HJOFXZCYXDAPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS2/c21-13-15-8-10-16(11-9-15)18-14-26-20(22-18)23-19(24)7-4-12-25-17-5-2-1-3-6-17/h1-3,5-6,8-11,14H,4,7,12H2,(H,22,23,24).
What are the key properties of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide?
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide has a molecular weight of 379.51 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 18585565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).