[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone

C20H22N4O2S — CID 71800869

IUPAC[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
SMILESCn1ccnc1SCC1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
InChIInChI=1S/C20H22N4O2S/c1-23-12-9-21-20(23)27-14-15-7-10-24(11-8-15)19(25)17-13-18(26-22-17)16-5-3-2-4-6-16/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3
InChIKeyJEYIVPWJMUGUSD-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.72
Rot. Bonds5

About [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone

[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone (PubChem CID 71800869) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
PubChem CID71800869
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
SMILESCn1ccnc1SCC1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
InChIInChI=1S/C20H22N4O2S/c1-23-12-9-21-20(23)27-14-15-7-10-24(11-8-15)19(25)17-13-18(26-22-17)16-5-3-2-4-6-16/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3
InChIKeyJEYIVPWJMUGUSD-UHFFFAOYSA-N
XLogP3.72
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone (CID 71800869) is [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone is Cn1ccnc1SCC1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The InChIKey is JEYIVPWJMUGUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-23-12-9-21-20(23)27-14-15-7-10-24(11-8-15)19(25)17-13-18(26-22-17)16-5-3-2-4-6-16/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3.
What are the key properties of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone has a molecular weight of 382.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 71800869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).