N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide

C20H29N5O3S2 — CID 26368813

IUPACN-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C
InChIInChI=1S/C20H29N5O3S2/c1-15-9-8-10-16(2)25(15)19(26)14-29-20-22-21-18(23(20)3)13-24(30(4,27)28)17-11-6-5-7-12-17/h5-7,11-12,15-16H,8-10,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyYENSGMJENYABGZ-HOTGVXAUSA-N
MW451.62 g/mol
LogP2.66
Rot. Bonds7

About N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide

N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide (PubChem CID 26368813) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
PubChem CID26368813
Molecular FormulaC20H29N5O3S2
Molecular Weight451.62 g/mol
Exact Mass451.17
IUPAC NameN-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C
InChIInChI=1S/C20H29N5O3S2/c1-15-9-8-10-16(2)25(15)19(26)14-29-20-22-21-18(23(20)3)13-24(30(4,27)28)17-11-6-5-7-12-17/h5-7,11-12,15-16H,8-10,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyYENSGMJENYABGZ-HOTGVXAUSA-N
XLogP2.66
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide 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

N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368866
N-[[5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 92644113
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163724
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050
2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26368815
N-[[5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide
CID 92668704
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1165947
N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368793
N-cyclohexyl-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270829
2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92668726
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1071729
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3170268

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide?
The IUPAC name of N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide (CID 26368813) is N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide.
What is the SMILES notation for N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide?
The canonical SMILES for N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide is C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(CN(c2ccccc2)S(C)(=O)=O)n1C.
What is the InChIKey of N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide?
The InChIKey is YENSGMJENYABGZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-15-9-8-10-16(2)25(15)19(26)14-29-20-22-21-18(23(20)3)13-24(30(4,27)28)17-11-6-5-7-12-17/h5-7,11-12,15-16H,8-10,13-14H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide?
N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide has a molecular weight of 451.62 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide is sourced from PubChem (CID 26368813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).