2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone

C19H25N3OS — CID 52992537

IUPAC2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCc1nccn1CC1CCN(C(=O)CSCc2ccccc2)CC1
InChIInChI=1S/C19H25N3OS/c1-16-20-9-12-22(16)13-17-7-10-21(11-8-17)19(23)15-24-14-18-5-3-2-4-6-18/h2-6,9,12,17H,7-8,10-11,13-15H2,1H3
InChIKeyOZJHJLOCBMFXPW-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.36
Rot. Bonds6

About 2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone

2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 52992537) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
PubChem CID52992537
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCc1nccn1CC1CCN(C(=O)CSCc2ccccc2)CC1
InChIInChI=1S/C19H25N3OS/c1-16-20-9-12-22(16)13-17-7-10-21(11-8-17)19(23)15-24-14-18-5-3-2-4-6-18/h2-6,9,12,17H,7-8,10-11,13-15H2,1H3
InChIKeyOZJHJLOCBMFXPW-UHFFFAOYSA-N
XLogP3.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone (CID 52992537) is 2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone is Cc1nccn1CC1CCN(C(=O)CSCc2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is OZJHJLOCBMFXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-16-20-9-12-22(16)13-17-7-10-21(11-8-17)19(23)15-24-14-18-5-3-2-4-6-18/h2-6,9,12,17H,7-8,10-11,13-15H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 343.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 52992537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).