(3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine

C14H25N5O2S — CID 94061099

IUPAC(3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine
SMILESC[C@H]1CCCN(S(=O)(=O)N2CCC[C@H](c3nncn3C)C2)C1
InChIInChI=1S/C14H25N5O2S/c1-12-5-3-7-18(9-12)22(20,21)19-8-4-6-13(10-19)14-16-15-11-17(14)2/h11-13H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyCRSKHMMDEQGDIT-STQMWFEESA-N
MW327.45 g/mol
LogP0.97
Rot. Bonds3

About (3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine

(3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine (PubChem CID 94061099) has the molecular formula C14H25N5O2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine
PubChem CID94061099
Molecular FormulaC14H25N5O2S
Molecular Weight327.45 g/mol
Exact Mass327.17
IUPAC Name(3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine
SMILESC[C@H]1CCCN(S(=O)(=O)N2CCC[C@H](c3nncn3C)C2)C1
InChIInChI=1S/C14H25N5O2S/c1-12-5-3-7-18(9-12)22(20,21)19-8-4-6-13(10-19)14-16-15-11-17(14)2/h11-13H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyCRSKHMMDEQGDIT-STQMWFEESA-N
XLogP0.97
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine
CID 94159166
(3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 51983555
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 94061095
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 100665785
3-[(3S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 97185106
(3S)-1-(cyclopropylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 95821575
(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperidine
CID 97076108
ethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 61072127
1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 43503036
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 107225019
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine
CID 115302221

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine?
The IUPAC name of (3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine (CID 94061099) is (3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine.
What is the SMILES notation for (3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine?
The canonical SMILES for (3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine is C[C@H]1CCCN(S(=O)(=O)N2CCC[C@H](c3nncn3C)C2)C1.
What is the InChIKey of (3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine?
The InChIKey is CRSKHMMDEQGDIT-STQMWFEESA-N. The full InChI is InChI=1S/C14H25N5O2S/c1-12-5-3-7-18(9-12)22(20,21)19-8-4-6-13(10-19)14-16-15-11-17(14)2/h11-13H,3-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine?
(3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine has a molecular weight of 327.45 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine is sourced from PubChem (CID 94061099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).