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

C16H21N3OS2 — CID 71800851

IUPAC1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCn1ccnc1SCC1CCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C16H21N3OS2/c1-18-9-6-17-16(18)22-12-13-4-7-19(8-5-13)15(20)11-14-3-2-10-21-14/h2-3,6,9-10,13H,4-5,7-8,11-12H2,1H3
InChIKeyPWFGVSXVLFJNDA-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.06
Rot. Bonds5

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

1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 71800851) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID71800851
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCn1ccnc1SCC1CCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C16H21N3OS2/c1-18-9-6-17-16(18)22-12-13-4-7-19(8-5-13)15(20)11-14-3-2-10-21-14/h2-3,6,9-10,13H,4-5,7-8,11-12H2,1H3
InChIKeyPWFGVSXVLFJNDA-UHFFFAOYSA-N
XLogP3.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 71800851) is 1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone is Cn1ccnc1SCC1CCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is PWFGVSXVLFJNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-18-9-6-17-16(18)22-12-13-4-7-19(8-5-13)15(20)11-14-3-2-10-21-14/h2-3,6,9-10,13H,4-5,7-8,11-12H2,1H3.
What are the key properties of 1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 335.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 71800851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).