(3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine

C16H29N5O2S — CID 30877153

IUPAC(3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCC1(C)CCN(Cc2cn(C[C@@H]3CCCN(S(C)(=O)=O)C3)nn2)C1
InChIInChI=1S/C16H29N5O2S/c1-16(2)6-8-19(13-16)11-15-12-20(18-17-15)9-14-5-4-7-21(10-14)24(3,22)23/h12,14H,4-11,13H2,1-3H3/t14-/m0/s1
InChIKeyCCKCKAVEKXTOHO-AWEZNQCLSA-N
MW355.51 g/mol
LogP1.18
Rot. Bonds5

About (3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine

(3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine (PubChem CID 30877153) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is (3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name(3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine
PubChem CID30877153
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC Name(3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCC1(C)CCN(Cc2cn(C[C@@H]3CCCN(S(C)(=O)=O)C3)nn2)C1
InChIInChI=1S/C16H29N5O2S/c1-16(2)6-8-19(13-16)11-15-12-20(18-17-15)9-14-5-4-7-21(10-14)24(3,22)23/h12,14H,4-11,13H2,1-3H3/t14-/m0/s1
InChIKeyCCKCKAVEKXTOHO-AWEZNQCLSA-N
XLogP1.18
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine
CID 79622809
[1-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]triazol-4-yl]methanamine
CID 129496227
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227548
3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79613133
1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-ol
CID 116799380
3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide
CID 45189124
1-ethylsulfonyl-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine
CID 28767502
3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79610477
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
CID 79623164
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
CID 31224969
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine?
The IUPAC name of (3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine (CID 30877153) is (3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for (3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine?
The canonical SMILES for (3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine is CC1(C)CCN(Cc2cn(C[C@@H]3CCCN(S(C)(=O)=O)C3)nn2)C1.
What is the InChIKey of (3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine?
The InChIKey is CCKCKAVEKXTOHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-16(2)6-8-19(13-16)11-15-12-20(18-17-15)9-14-5-4-7-21(10-14)24(3,22)23/h12,14H,4-11,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine?
(3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine has a molecular weight of 355.51 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 30877153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).