(3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone

C12H22F2N4O2S — CID 174325924

IUPAC(3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCN(C)SN[C@H]1CCN(C(=O)N2CC(F)(F)C2)CC1CO
InChIInChI=1S/C12H22F2N4O2S/c1-16(2)21-15-10-3-4-17(5-9(10)6-19)11(20)18-7-12(13,14)8-18/h9-10,15,19H,3-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyQVWSVEUQWDXTNH-AXDSSHIGSA-N
MW324.40 g/mol
LogP0.45
Rot. Bonds4

About (3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone

(3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 174325924) has the molecular formula C12H22F2N4O2S and a molecular weight of 324.40 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID174325924
Molecular FormulaC12H22F2N4O2S
Molecular Weight324.40 g/mol
Exact Mass324.14
IUPAC Name(3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCN(C)SN[C@H]1CCN(C(=O)N2CC(F)(F)C2)CC1CO
InChIInChI=1S/C12H22F2N4O2S/c1-16(2)21-15-10-3-4-17(5-9(10)6-19)11(20)18-7-12(13,14)8-18/h9-10,15,19H,3-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyQVWSVEUQWDXTNH-AXDSSHIGSA-N
XLogP0.45
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 174325924) is (3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone is CN(C)SN[C@H]1CCN(C(=O)N2CC(F)(F)C2)CC1CO.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is QVWSVEUQWDXTNH-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22F2N4O2S/c1-16(2)21-15-10-3-4-17(5-9(10)6-19)11(20)18-7-12(13,14)8-18/h9-10,15,19H,3-8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 324.40 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[(4S)-4-(dimethylaminosulfanylamino)-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 174325924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).