(3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide

C13H25N3O4S — CID 127750304

IUPAC(3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)NCC2CCCOC2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H25N3O4S/c1-11-9-15(5-6-16(11)21(2,18)19)13(17)14-8-12-4-3-7-20-10-12/h11-12H,3-10H2,1-2H3,(H,14,17)/t11-,12?/m0/s1
InChIKeyCYGUGDAVGQODKH-PXYINDEMSA-N
MW319.43 g/mol
LogP0.09
Rot. Bonds3

About (3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide

(3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 127750304) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is (3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide
PubChem CID127750304
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name(3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)NCC2CCCOC2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H25N3O4S/c1-11-9-15(5-6-16(11)21(2,18)19)13(17)14-8-12-4-3-7-20-10-12/h11-12H,3-10H2,1-2H3,(H,14,17)/t11-,12?/m0/s1
InChIKeyCYGUGDAVGQODKH-PXYINDEMSA-N
XLogP0.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-N-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carboxamide
CID 94124307
4-benzoyl-N-(oxan-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 136578291
4-[cyclobutyl(methylsulfonyl)amino]-N-(oxolan-3-ylmethyl)azepane-1-carboxamide
CID 129002871
N-[[(3S)-oxan-3-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 129368211
N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 47253167
N-[[(3S)-oxolan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 94124309
3-ethyl-1-(oxan-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136471
(2R)-2-(methanesulfonamidomethyl)-N-[[(3S)-oxolan-3-yl]methyl]piperidine-1-carboxamide
CID 95155057
1-methyl-3-(oxan-3-ylmethyl)urea
CID 115588448
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
1-(oxolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 62823489
2-hydroxy-N-(oxan-3-ylmethyl)acetamide
CID 130804735

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide (CID 127750304) is (3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide is C[C@H]1CN(C(=O)NCC2CCCOC2)CCN1S(C)(=O)=O.
What is the InChIKey of (3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is CYGUGDAVGQODKH-PXYINDEMSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-11-9-15(5-6-16(11)21(2,18)19)13(17)14-8-12-4-3-7-20-10-12/h11-12H,3-10H2,1-2H3,(H,14,17)/t11-,12?/m0/s1.
What are the key properties of (3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide?
(3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-methylsulfonyl-N-(oxan-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 127750304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).