N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide

C18H14ClFN4OS — CID 58905041

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nccc(-c2ccccn2)n1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN4OS/c19-13-9-12(4-5-14(13)20)10-23-17(25)11-26-18-22-8-6-16(24-18)15-3-1-2-7-21-15/h1-9H,10-11H2,(H,23,25)
InChIKeyCULZGECNXCPOLW-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.74
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 58905041) has the molecular formula C18H14ClFN4OS and a molecular weight of 388.86 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
PubChem CID58905041
Molecular FormulaC18H14ClFN4OS
Molecular Weight388.86 g/mol
Exact Mass388.06
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nccc(-c2ccccn2)n1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN4OS/c19-13-9-12(4-5-14(13)20)10-23-17(25)11-26-18-22-8-6-16(24-18)15-3-1-2-7-21-15/h1-9H,10-11H2,(H,23,25)
InChIKeyCULZGECNXCPOLW-UHFFFAOYSA-N
XLogP3.74
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide (CID 58905041) is N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide is O=C(CSc1nccc(-c2ccccn2)n1)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is CULZGECNXCPOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4OS/c19-13-9-12(4-5-14(13)20)10-23-17(25)11-26-18-22-8-6-16(24-18)15-3-1-2-7-21-15/h1-9H,10-11H2,(H,23,25).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 388.86 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 58905041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).