(3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one

C17H18N4O2S — CID 96580232

IUPAC(3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one
SMILESCc1oc(-c2cccs2)nc1-c1nccn1[C@H]1CCCCNC1=O
InChIInChI=1S/C17H18N4O2S/c1-11-14(20-17(23-11)13-6-4-10-24-13)15-18-8-9-21(15)12-5-2-3-7-19-16(12)22/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyIHAWBKOAXKAKDL-LBPRGKRZSA-N
MW342.42 g/mol
LogP3.42
Rot. Bonds3

About (3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one

(3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one (PubChem CID 96580232) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one
PubChem CID96580232
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one
SMILESCc1oc(-c2cccs2)nc1-c1nccn1[C@H]1CCCCNC1=O
InChIInChI=1S/C17H18N4O2S/c1-11-14(20-17(23-11)13-6-4-10-24-13)15-18-8-9-21(15)12-5-2-3-7-19-16(12)22/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyIHAWBKOAXKAKDL-LBPRGKRZSA-N
XLogP3.42
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one?
The IUPAC name of (3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one (CID 96580232) is (3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one.
What is the SMILES notation for (3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one?
The canonical SMILES for (3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one is Cc1oc(-c2cccs2)nc1-c1nccn1[C@H]1CCCCNC1=O.
What is the InChIKey of (3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one?
The InChIKey is IHAWBKOAXKAKDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11-14(20-17(23-11)13-6-4-10-24-13)15-18-8-9-21(15)12-5-2-3-7-19-16(12)22/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,19,22)/t12-/m0/s1.
What are the key properties of (3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one?
(3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one has a molecular weight of 342.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)imidazol-1-yl]azepan-2-one is sourced from PubChem (CID 96580232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).