3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one

C16H22N4OS2 — CID 70746515

IUPAC3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCC(c2nccn2Cc2cscn2)CC1
InChIInChI=1S/C16H22N4OS2/c1-22-9-4-15(21)19-6-2-13(3-7-19)16-17-5-8-20(16)10-14-11-23-12-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3
InChIKeyQYDLPQQDPLWJNV-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.85
Rot. Bonds6

About 3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one

3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 70746515) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
PubChem CID70746515
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCC(c2nccn2Cc2cscn2)CC1
InChIInChI=1S/C16H22N4OS2/c1-22-9-4-15(21)19-6-2-13(3-7-19)16-17-5-8-20(16)10-14-11-23-12-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3
InChIKeyQYDLPQQDPLWJNV-UHFFFAOYSA-N
XLogP2.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one (CID 70746515) is 3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one is CSCCC(=O)N1CCC(c2nccn2Cc2cscn2)CC1.
What is the InChIKey of 3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is QYDLPQQDPLWJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-22-9-4-15(21)19-6-2-13(3-7-19)16-17-5-8-20(16)10-14-11-23-12-18-14/h5,8,11-13H,2-4,6-7,9-10H2,1H3.
What are the key properties of 3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one?
3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 350.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70746515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).