2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide

C21H22FN3OS2 — CID 58757056

IUPAC2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide
SMILESO=C(CSc1ccc(F)cc1)NCCCCCc1csc(-c2ccncc2)n1
InChIInChI=1S/C21H22FN3OS2/c22-17-5-7-19(8-6-17)27-15-20(26)24-11-3-1-2-4-18-14-28-21(25-18)16-9-12-23-13-10-16/h5-10,12-14H,1-4,11,15H2,(H,24,26)
InChIKeyJMPJVJIEULNVQR-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.97
Rot. Bonds10

About 2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide

2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide (PubChem CID 58757056) has the molecular formula C21H22FN3OS2 and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide
PubChem CID58757056
Molecular FormulaC21H22FN3OS2
Molecular Weight415.56 g/mol
Exact Mass415.12
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide
SMILESO=C(CSc1ccc(F)cc1)NCCCCCc1csc(-c2ccncc2)n1
InChIInChI=1S/C21H22FN3OS2/c22-17-5-7-19(8-6-17)27-15-20(26)24-11-3-1-2-4-18-14-28-21(25-18)16-9-12-23-13-10-16/h5-10,12-14H,1-4,11,15H2,(H,24,26)
InChIKeyJMPJVJIEULNVQR-UHFFFAOYSA-N
XLogP4.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.97
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

2-(4-fluorophenyl)sulfanyl-N-(5-hydroxypentyl)acetamide
CID 107318521
2-(4-fluorophenyl)sulfanyl-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 71802213
N-butyl-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
CID 110329967
N-(3-phenylpropyl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
CID 110330030
N-(5-hydroxypentyl)-2-pyridin-4-ylsulfanylacetamide
CID 107318881
N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 27895338
2-(4-fluorophenyl)sulfanyl-N-(2-pyrimidin-5-ylethyl)acetamide
CID 91813308
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-phenylpropanamide
CID 7522122
N-[2-(4-fluorophenyl)ethyl]-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanamide
CID 110329883
3-phenyl-N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 112500664
N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]cyclopropanecarboxamide
CID 7518407

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide (CID 58757056) is 2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide is O=C(CSc1ccc(F)cc1)NCCCCCc1csc(-c2ccncc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide?
The InChIKey is JMPJVJIEULNVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS2/c22-17-5-7-19(8-6-17)27-15-20(26)24-11-3-1-2-4-18-14-28-21(25-18)16-9-12-23-13-10-16/h5-10,12-14H,1-4,11,15H2,(H,24,26).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide?
2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-[5-(2-pyridin-4-yl-1,3-thiazol-4-yl)pentyl]acetamide is sourced from PubChem (CID 58757056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).