3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one

C12H19N3OS — CID 166266701

IUPAC3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one
SMILESCCc1cnc(SCC2CCCCNC2=O)[nH]1
InChIInChI=1S/C12H19N3OS/c1-2-10-7-14-12(15-10)17-8-9-5-3-4-6-13-11(9)16/h7,9H,2-6,8H2,1H3,(H,13,16)(H,14,15)
InChIKeyKSHLTSWCGCQQSE-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.98
Rot. Bonds4

About 3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one

3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one (PubChem CID 166266701) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one.

Molecular Properties

Compound Name3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one
PubChem CID166266701
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one
SMILESCCc1cnc(SCC2CCCCNC2=O)[nH]1
InChIInChI=1S/C12H19N3OS/c1-2-10-7-14-12(15-10)17-8-9-5-3-4-6-13-11(9)16/h7,9H,2-6,8H2,1H3,(H,13,16)(H,14,15)
InChIKeyKSHLTSWCGCQQSE-UHFFFAOYSA-N
XLogP1.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one?
The IUPAC name of 3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one (CID 166266701) is 3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one.
What is the SMILES notation for 3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one?
The canonical SMILES for 3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one is CCc1cnc(SCC2CCCCNC2=O)[nH]1.
What is the InChIKey of 3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one?
The InChIKey is KSHLTSWCGCQQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-10-7-14-12(15-10)17-8-9-5-3-4-6-13-11(9)16/h7,9H,2-6,8H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one?
3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one has a molecular weight of 253.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1H-imidazol-2-yl)sulfanylmethyl]azepan-2-one is sourced from PubChem (CID 166266701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).