1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone

C18H28N6OS — CID 72845599

IUPAC1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CSC(C)C)CC1
InChIInChI=1S/C18H28N6OS/c1-4-24-16(11-22-10-7-19-13-22)20-21-18(24)15-5-8-23(9-6-15)17(25)12-26-14(2)3/h7,10,13-15H,4-6,8-9,11-12H2,1-3H3
InChIKeyPHGXNMOFEKHEKE-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.39
Rot. Bonds7

About 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone

1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone (PubChem CID 72845599) has the molecular formula C18H28N6OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone
PubChem CID72845599
Molecular FormulaC18H28N6OS
Molecular Weight376.53 g/mol
Exact Mass376.20
IUPAC Name1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CSC(C)C)CC1
InChIInChI=1S/C18H28N6OS/c1-4-24-16(11-22-10-7-19-13-22)20-21-18(24)15-5-8-23(9-6-15)17(25)12-26-14(2)3/h7,10,13-15H,4-6,8-9,11-12H2,1-3H3
InChIKeyPHGXNMOFEKHEKE-UHFFFAOYSA-N
XLogP2.39
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70738536
isopropyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70757583
3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}piperidine
CID 72852648
4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
CID 72871457
4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propyl]piperidine
CID 72874958
N,N-dimethyl-2-(2-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine
CID 72898928
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 72899496
4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}piperidine
CID 72914097
4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidine
CID 72919239
1-(4-((1H-imidazol-1-yl)methyl)piperidin-1-yl)-2-(cyclopentylthio)ethanone
CID 56763949
2-(cyclopentylthio)-1-(4-((2-isopropyl-1H-imidazol-1-yl)methyl)piperidin-1-yl)ethanone
CID 71781075
1-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]cyclopropanamine
CID 72851669

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone (CID 72845599) is 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone is CCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CSC(C)C)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone?
The InChIKey is PHGXNMOFEKHEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS/c1-4-24-16(11-22-10-7-19-13-22)20-21-18(24)15-5-8-23(9-6-15)17(25)12-26-14(2)3/h7,10,13-15H,4-6,8-9,11-12H2,1-3H3.
What are the key properties of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone?
1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone has a molecular weight of 376.53 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 72845599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).