4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide

C18H17N3OS2 — CID 2580007

IUPAC4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCSc1ccccc1)Nc1nc(-c2ccccn2)cs1
InChIInChI=1S/C18H17N3OS2/c22-17(10-6-12-23-14-7-2-1-3-8-14)21-18-20-16(13-24-18)15-9-4-5-11-19-15/h1-5,7-9,11,13H,6,10,12H2,(H,20,21,22)
InChIKeyGOEFKLPCCWJMBH-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.72
Rot. Bonds7

About 4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide

4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide (PubChem CID 2580007) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
PubChem CID2580007
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCSc1ccccc1)Nc1nc(-c2ccccn2)cs1
InChIInChI=1S/C18H17N3OS2/c22-17(10-6-12-23-14-7-2-1-3-8-14)21-18-20-16(13-24-18)15-9-4-5-11-19-15/h1-5,7-9,11,13H,6,10,12H2,(H,20,21,22)
InChIKeyGOEFKLPCCWJMBH-UHFFFAOYSA-N
XLogP4.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide (CID 2580007) is 4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide is O=C(CCCSc1ccccc1)Nc1nc(-c2ccccn2)cs1.
What is the InChIKey of 4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?
The InChIKey is GOEFKLPCCWJMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c22-17(10-6-12-23-14-7-2-1-3-8-14)21-18-20-16(13-24-18)15-9-4-5-11-19-15/h1-5,7-9,11,13H,6,10,12H2,(H,20,21,22).
What are the key properties of 4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?
4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide has a molecular weight of 355.49 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 2580007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).