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

C15H20N4OS2 — CID 70771709

IUPAC2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
SMILESCSCC(=O)N1CCC(c2nccn2Cc2cscn2)CC1
InChIInChI=1S/C15H20N4OS2/c1-21-10-14(20)18-5-2-12(3-6-18)15-16-4-7-19(15)8-13-9-22-11-17-13/h4,7,9,11-12H,2-3,5-6,8,10H2,1H3
InChIKeyBRFUDOUCSHPXED-UHFFFAOYSA-N
MW336.49 g/mol
LogP2.46
Rot. Bonds5

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

2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 70771709) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
PubChem CID70771709
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
SMILESCSCC(=O)N1CCC(c2nccn2Cc2cscn2)CC1
InChIInChI=1S/C15H20N4OS2/c1-21-10-14(20)18-5-2-12(3-6-18)15-16-4-7-19(15)8-13-9-22-11-17-13/h4,7,9,11-12H,2-3,5-6,8,10H2,1H3
InChIKeyBRFUDOUCSHPXED-UHFFFAOYSA-N
XLogP2.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 29440898
N-methyl-N-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 53552959
(2-Cyclopropyl-1,3-thiazol-4-yl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 53617458
2-(2-Methyl-1,3-thiazol-4-yl)-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
CID 53618407
N-[4-[3-(2-ethylimidazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 53621075
N-[4-[3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 56802401
1-(ethoxyacetyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70704234
N,N-dimethyl-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}butanamide
CID 70712040
1-(3-methyl-2-buten-1-yl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70734501
1-[3-(methylthio)propanoyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70746515
1-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70750163
1-(1-pyrrolidinylcarbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70750908

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone (CID 70771709) is 2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone is CSCC(=O)N1CCC(c2nccn2Cc2cscn2)CC1.
What is the InChIKey of 2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is BRFUDOUCSHPXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-21-10-14(20)18-5-2-12(3-6-18)15-16-4-7-19(15)8-13-9-22-11-17-13/h4,7,9,11-12H,2-3,5-6,8,10H2,1H3.
What are the key properties of 2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone?
2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 336.49 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70771709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).