[(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone

C18H30N4O2S — CID 7451290

IUPAC[(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone
SMILESCCSc1nnc([C@@H]2CCCN(C(=O)C3CCC(OC)CC3)C2)n1C
InChIInChI=1S/C18H30N4O2S/c1-4-25-18-20-19-16(21(18)2)14-6-5-11-22(12-14)17(23)13-7-9-15(24-3)10-8-13/h13-15H,4-12H2,1-3H3/t13?,14-,15?/m1/s1
InChIKeySFEWLVJCLQATFE-SHARSMKWSA-N
MW366.53 g/mol
LogP2.84
Rot. Bonds5

About [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone

[(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 7451290) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone
PubChem CID7451290
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name[(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone
SMILESCCSc1nnc([C@@H]2CCCN(C(=O)C3CCC(OC)CC3)C2)n1C
InChIInChI=1S/C18H30N4O2S/c1-4-25-18-20-19-16(21(18)2)14-6-5-11-22(12-14)17(23)13-7-9-15(24-3)10-8-13/h13-15H,4-12H2,1-3H3/t13?,14-,15?/m1/s1
InChIKeySFEWLVJCLQATFE-SHARSMKWSA-N
XLogP2.84
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone with MolForge

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Related Compounds

cyclopropyl-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70752240
[(2R)-2-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
CID 7451399
1-[4-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 126448915
azepan-1-yl-(4-methoxycyclohexyl)methanone
CID 112530492
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489362
2-[4-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9170917
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 154904171
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95867246
2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 127801756
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 61072127
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
CID 99961915

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone (CID 7451290) is [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone is CCSc1nnc([C@@H]2CCCN(C(=O)C3CCC(OC)CC3)C2)n1C.
What is the InChIKey of [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is SFEWLVJCLQATFE-SHARSMKWSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-4-25-18-20-19-16(21(18)2)14-6-5-11-22(12-14)17(23)13-7-9-15(24-3)10-8-13/h13-15H,4-12H2,1-3H3/t13?,14-,15?/m1/s1.
What are the key properties of [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone?
[(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 366.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 7451290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).