1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H26N6OS — CID 72847697

IUPAC1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCC(c2nccn2CC2CCC2)CC1
InChIInChI=1S/C18H26N6OS/c1-22-13-20-21-18(22)26-12-16(25)23-8-5-15(6-9-23)17-19-7-10-24(17)11-14-3-2-4-14/h7,10,13-15H,2-6,8-9,11-12H2,1H3
InChIKeyMDEGTIYKCMAOAP-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.31
Rot. Bonds6

About 1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 72847697) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID72847697
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCC(c2nccn2CC2CCC2)CC1
InChIInChI=1S/C18H26N6OS/c1-22-13-20-21-18(22)26-12-16(25)23-8-5-15(6-9-23)17-19-7-10-24(17)11-14-3-2-4-14/h7,10,13-15H,2-6,8-9,11-12H2,1H3
InChIKeyMDEGTIYKCMAOAP-UHFFFAOYSA-N
XLogP2.31
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 72847697) is 1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)N1CCC(c2nccn2CC2CCC2)CC1.
What is the InChIKey of 1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is MDEGTIYKCMAOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-22-13-20-21-18(22)26-12-16(25)23-8-5-15(6-9-23)17-19-7-10-24(17)11-14-3-2-4-14/h7,10,13-15H,2-6,8-9,11-12H2,1H3.
What are the key properties of 1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 374.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 72847697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).