2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one

C13H26N2OS — CID 142227398

IUPAC2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one
SMILESCCCCC(=O)C(CN1CCCCC1)NSC
InChIInChI=1S/C13H26N2OS/c1-3-4-8-13(16)12(14-17-2)11-15-9-6-5-7-10-15/h12,14H,3-11H2,1-2H3
InChIKeyJRGVPOAZFUDCNM-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.47
Rot. Bonds8

About 2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one

2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one (PubChem CID 142227398) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one.

Molecular Properties

Compound Name2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one
PubChem CID142227398
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one
SMILESCCCCC(=O)C(CN1CCCCC1)NSC
InChIInChI=1S/C13H26N2OS/c1-3-4-8-13(16)12(14-17-2)11-15-9-6-5-7-10-15/h12,14H,3-11H2,1-2H3
InChIKeyJRGVPOAZFUDCNM-UHFFFAOYSA-N
XLogP2.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-1-piperidin-1-ylpentan-3-one
CID 71154517
butyl 2-methyl-3-pyrrolidin-1-ylpropanoate
CID 139756168
N-(2-piperidin-1-ylethyl)pentanamide
CID 70962894
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
1-(2-butylsulfanylhexyl)piperidine
CID 10587268
2-(ethylamino)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 177156047
N-(1-piperidin-1-ylpropan-2-yl)hexan-1-amine
CID 43749038
5-methyl-N-octyl-6-piperidin-1-ylhexanamide
CID 166830239
CID 162323144
CID 162323144
1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590501
5-(1-piperidin-1-ylpropan-2-ylamino)pentanamide
CID 114281596
(2S)-1-(azepan-1-yl)-3-butylsulfanylpropan-2-ol
CID 2255692

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one?
The IUPAC name of 2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one (CID 142227398) is 2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one.
What is the SMILES notation for 2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one?
The canonical SMILES for 2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one is CCCCC(=O)C(CN1CCCCC1)NSC.
What is the InChIKey of 2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one?
The InChIKey is JRGVPOAZFUDCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-3-4-8-13(16)12(14-17-2)11-15-9-6-5-7-10-15/h12,14H,3-11H2,1-2H3.
What are the key properties of 2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one?
2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one has a molecular weight of 258.43 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylamino)-1-piperidin-1-ylheptan-3-one is sourced from PubChem (CID 142227398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).