N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

C25H31N5O4S2 — CID 1173985

IUPACN-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCOc1ccccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C25H31N5O4S2/c1-17-8-7-9-18(2)29(17)23(31)16-35-25-27-26-24(30(25)21-10-5-6-11-22(21)34-3)19-12-14-20(15-13-19)28-36(4,32)33/h5-6,10-15,17-18,28H,7-9,16H2,1-4H3/t17-,18-/m0/s1
InChIKeyGTFWDFZKJUSXGA-ROUUACIJSA-N
MW529.69 g/mol
LogP4.20
Rot. Bonds8

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

N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (PubChem CID 1173985) has the molecular formula C25H31N5O4S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
PubChem CID1173985
Molecular FormulaC25H31N5O4S2
Molecular Weight529.69 g/mol
Exact Mass529.18
IUPAC NameN-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCOc1ccccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C25H31N5O4S2/c1-17-8-7-9-18(2)29(17)23(31)16-35-25-27-26-24(30(25)21-10-5-6-11-22(21)34-3)19-12-14-20(15-13-19)28-36(4,32)33/h5-6,10-15,17-18,28H,7-9,16H2,1-4H3/t17-,18-/m0/s1
InChIKeyGTFWDFZKJUSXGA-ROUUACIJSA-N
XLogP4.20
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1173967
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897399
N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395686
2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7387939
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432839
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42973387
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1295565
N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1154674
2-[[4-(2-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42734491
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138475
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1081386
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963844

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (CID 1173985) is N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is COc1ccccc1-n1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The InChIKey is GTFWDFZKJUSXGA-ROUUACIJSA-N. The full InChI is InChI=1S/C25H31N5O4S2/c1-17-8-7-9-18(2)29(17)23(31)16-35-25-27-26-24(30(25)21-10-5-6-11-22(21)34-3)19-12-14-20(15-13-19)28-36(4,32)33/h5-6,10-15,17-18,28H,7-9,16H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 529.69 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 1173985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).