[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone

C15H19N3OS2 — CID 71800856

IUPAC[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCn1ccnc1SCC1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C15H19N3OS2/c1-17-9-6-16-15(17)21-11-12-4-7-18(8-5-12)14(19)13-3-2-10-20-13/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3
InChIKeyFOCRUJOKGYILDA-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.13
Rot. Bonds4

About [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone

[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 71800856) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID71800856
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCn1ccnc1SCC1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C15H19N3OS2/c1-17-9-6-16-15(17)21-11-12-4-7-18(8-5-12)14(19)13-3-2-10-20-13/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3
InChIKeyFOCRUJOKGYILDA-UHFFFAOYSA-N
XLogP3.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone (CID 71800856) is [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone is Cn1ccnc1SCC1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is FOCRUJOKGYILDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-17-9-6-16-15(17)21-11-12-4-7-18(8-5-12)14(19)13-3-2-10-20-13/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3.
What are the key properties of [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone?
[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 321.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 71800856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).