[(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone

C23H26N4OS — CID 7451287

IUPAC[(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
SMILESCCn1c(SC)nnc1[C@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C23H26N4OS/c1-3-27-21(24-25-23(27)29-2)18-12-9-15-26(16-18)22(28)20-14-8-7-13-19(20)17-10-5-4-6-11-17/h4-8,10-11,13-14,18H,3,9,12,15-16H2,1-2H3/t18-/m0/s1
InChIKeyYZONNVMVFKWRBY-SFHVURJKSA-N
MW406.56 g/mol
LogP4.71
Rot. Bonds5

About [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone

[(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone (PubChem CID 7451287) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
PubChem CID7451287
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name[(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
SMILESCCn1c(SC)nnc1[C@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1
InChIInChI=1S/C23H26N4OS/c1-3-27-21(24-25-23(27)29-2)18-12-9-15-26(16-18)22(28)20-14-8-7-13-19(20)17-10-5-4-6-11-17/h4-8,10-11,13-14,18H,3,9,12,15-16H2,1-2H3/t18-/m0/s1
InChIKeyYZONNVMVFKWRBY-SFHVURJKSA-N
XLogP4.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone with MolForge

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Related Compounds

[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 6489428
[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 3232021
(3-methylpiperidin-1-yl)-(2-phenylphenyl)methanone
CID 145074251
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
N-benzyl-4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 3231961
[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 39998594
[3-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 3231993
[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]-(2-phenylphenyl)methanone
CID 125027034
[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 118471517
(2-hydroxyphenyl)-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97208763
(3R)-1-benzyl-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium
CID 7451088
[2-(4-fluorophenyl)phenyl]-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 99994862

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone (CID 7451287) is [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone is CCn1c(SC)nnc1[C@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1.
What is the InChIKey of [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone?
The InChIKey is YZONNVMVFKWRBY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-3-27-21(24-25-23(27)29-2)18-12-9-15-26(16-18)22(28)20-14-8-7-13-19(20)17-10-5-4-6-11-17/h4-8,10-11,13-14,18H,3,9,12,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone?
[(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone has a molecular weight of 406.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 7451287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).