2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide

C18H21FN4OS — CID 50843761

IUPAC2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nccc(N2CCCCCC2)n1)Nc1ccc(F)cc1
InChIInChI=1S/C18H21FN4OS/c19-14-5-7-15(8-6-14)21-17(24)13-25-18-20-10-9-16(22-18)23-11-3-1-2-4-12-23/h5-10H,1-4,11-13H2,(H,21,24)
InChIKeyFAIKJVCHUNJUSE-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 50843761) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID50843761
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nccc(N2CCCCCC2)n1)Nc1ccc(F)cc1
InChIInChI=1S/C18H21FN4OS/c19-14-5-7-15(8-6-14)21-17(24)13-25-18-20-10-9-16(22-18)23-11-3-1-2-4-12-23/h5-10H,1-4,11-13H2,(H,21,24)
InChIKeyFAIKJVCHUNJUSE-UHFFFAOYSA-N
XLogP3.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 50843502
ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 53142149
N-(2,5-difluorophenyl)-2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843633
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966542
N-(4-acetamidophenyl)-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142213
N-[4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]-2-piperidin-1-ylacetamide
CID 131946670
methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 50843738
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53142156
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 42754123
N-(3,4-dimethoxyphenyl)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843614
N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide
CID 53142305
2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53142275

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 50843761) is 2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is O=C(CSc1nccc(N2CCCCCC2)n1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is FAIKJVCHUNJUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4OS/c19-14-5-7-15(8-6-14)21-17(24)13-25-18-20-10-9-16(22-18)23-11-3-1-2-4-12-23/h5-10H,1-4,11-13H2,(H,21,24).
What are the key properties of 2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 360.46 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 50843761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).