4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide

C18H18N2OS3 — CID 41086076

IUPAC4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
SMILESCc1ccc(SCCCC(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIInChI=1S/C18H18N2OS3/c1-13-6-8-14(9-7-13)22-10-3-5-17(21)20-18-19-15(12-24-18)16-4-2-11-23-16/h2,4,6-9,11-12H,3,5,10H2,1H3,(H,19,20,21)
InChIKeyMBTNLCRIXMNBCR-UHFFFAOYSA-N
MW374.56 g/mol
LogP5.69
Rot. Bonds7

About 4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide

4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide (PubChem CID 41086076) has the molecular formula C18H18N2OS3 and a molecular weight of 374.56 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
PubChem CID41086076
Molecular FormulaC18H18N2OS3
Molecular Weight374.56 g/mol
Exact Mass374.06
IUPAC Name4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
SMILESCc1ccc(SCCCC(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIInChI=1S/C18H18N2OS3/c1-13-6-8-14(9-7-13)22-10-3-5-17(21)20-18-19-15(12-24-18)16-4-2-11-23-16/h2,4,6-9,11-12H,3,5,10H2,1H3,(H,19,20,21)
InChIKeyMBTNLCRIXMNBCR-UHFFFAOYSA-N
XLogP5.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.56
LogP ≤ 55.69
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

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086080
4-amino-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pentanamide
CID 120558829
4-ethylsulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 7579191
3-methyl-N,N'-bis(4-thiophen-2-yl-1,3-thiazol-2-yl)hexanediamide
CID 112830370
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 23833208
4-(2-fluorophenoxy)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
CID 55928851
(E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
CID 19713255
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
CID 55376540
2-(2-methyl-1,3-thiazol-4-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 29456306
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-4-phenylsulfanylbutanamide
CID 4038932
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-phenylsulfanylbutanamide
CID 18585565
N-[6-oxo-6-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]hexyl]benzamide
CID 108742103

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide (CID 41086076) is 4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide is Cc1ccc(SCCCC(=O)Nc2nc(-c3cccs3)cs2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?
The InChIKey is MBTNLCRIXMNBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS3/c1-13-6-8-14(9-7-13)22-10-3-5-17(21)20-18-19-15(12-24-18)16-4-2-11-23-16/h2,4,6-9,11-12H,3,5,10H2,1H3,(H,19,20,21).
What are the key properties of 4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide?
4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide has a molecular weight of 374.56 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 41086076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).