1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H31N5O4S2 — CID 3185028

IUPAC1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC1CCCCN1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
InChIInChI=1S/C22H31N5O4S2/c1-3-18-6-4-5-11-27(18)20(28)16-32-22-24-23-21(25(22)2)17-7-9-19(10-8-17)33(29,30)26-12-14-31-15-13-26/h7-10,18H,3-6,11-16H2,1-2H3
InChIKeyIROUCDCJWXIVTA-UHFFFAOYSA-N
MW493.66 g/mol
LogP2.39
Rot. Bonds7

About 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3185028) has the molecular formula C22H31N5O4S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3185028
Molecular FormulaC22H31N5O4S2
Molecular Weight493.66 g/mol
Exact Mass493.18
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC1CCCCN1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
InChIInChI=1S/C22H31N5O4S2/c1-3-18-6-4-5-11-27(18)20(28)16-32-22-24-23-21(25(22)2)17-7-9-19(10-8-17)33(29,30)26-12-14-31-15-13-26/h7-10,18H,3-6,11-16H2,1-2H3
InChIKeyIROUCDCJWXIVTA-UHFFFAOYSA-N
XLogP2.39
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3737010
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3173784
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1140765
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1174634
2-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 127801756
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 31571993
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2699902
2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3170433
(2R)-1-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxamide
CID 40748115
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 78762854
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508154

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3185028) is 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCC1CCCCN1C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is IROUCDCJWXIVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S2/c1-3-18-6-4-5-11-27(18)20(28)16-32-22-24-23-21(25(22)2)17-7-9-19(10-8-17)33(29,30)26-12-14-31-15-13-26/h7-10,18H,3-6,11-16H2,1-2H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 493.66 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3185028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).