2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C18H26N6OS — CID 72887826

IUPAC2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(C(=O)CSCC2CC2)C1
InChIInChI=1S/C18H26N6OS/c1-22-16(10-23-8-6-19-13-23)20-21-18(22)15-3-2-7-24(9-15)17(25)12-26-11-14-4-5-14/h6,8,13-15H,2-5,7,9-12H2,1H3
InChIKeySKFVWPNTNXVCHH-UHFFFAOYSA-N
MW374.51 g/mol
LogP1.91
Rot. Bonds7

About 2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 72887826) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID72887826
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(C(=O)CSCC2CC2)C1
InChIInChI=1S/C18H26N6OS/c1-22-16(10-23-8-6-19-13-23)20-21-18(22)15-3-2-7-24(9-15)17(25)12-26-11-14-4-5-14/h6,8,13-15H,2-5,7,9-12H2,1H3
InChIKeySKFVWPNTNXVCHH-UHFFFAOYSA-N
XLogP1.91
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
2-ethoxy-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72902158
2-[cyclopentyl(methyl)amino]-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 97198565
4,4,4-trifluoro-1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
CID 97208014
(3S)-N-cyclohexyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97190758
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 97210470
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 97188321
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 97207435
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 97202476
(4-hydroxyphenyl)-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97201120
1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 72859369
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]acetic acid
CID 72868361

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 72887826) is 2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is Cn1c(Cn2ccnc2)nnc1C1CCCN(C(=O)CSCC2CC2)C1.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is SKFVWPNTNXVCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-22-16(10-23-8-6-19-13-23)20-21-18(22)15-3-2-7-24(9-15)17(25)12-26-11-14-4-5-14/h6,8,13-15H,2-5,7,9-12H2,1H3.
What are the key properties of 2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 374.51 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72887826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).