2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide

C13H26N2OS — CID 66290727

IUPAC2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CSCC1CNC1
InChIInChI=1S/C13H26N2OS/c1-3-4-5-6-11(2)15-13(16)10-17-9-12-7-14-8-12/h11-12,14H,3-10H2,1-2H3,(H,15,16)
InChIKeySDZCVMSGZOXTEZ-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.02
Rot. Bonds9

About 2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide

2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide (PubChem CID 66290727) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide.

Molecular Properties

Compound Name2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide
PubChem CID66290727
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CSCC1CNC1
InChIInChI=1S/C13H26N2OS/c1-3-4-5-6-11(2)15-13(16)10-17-9-12-7-14-8-12/h11-12,14H,3-10H2,1-2H3,(H,15,16)
InChIKeySDZCVMSGZOXTEZ-UHFFFAOYSA-N
XLogP2.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-3-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide
CID 66290131
2-(azetidin-3-yl)-N-heptan-2-ylpropanamide
CID 116674944
N-octan-2-yl-2-piperidin-4-ylacetamide
CID 54910396
3-ethylsulfanyl-N-heptan-2-ylpropanamide
CID 87001996
N-dodecan-2-ylpropanamide
CID 174988669
2-(azetidin-3-ylmethylsulfanyl)-N-[1-(furan-2-yl)ethyl]acetamide
CID 66289051
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide
CID 66208360
4-methyl-N-octan-2-ylpyrrolidine-3-carboxamide
CID 63714459
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
2-(4-aminocyclohexyl)-N-heptan-2-ylacetamide
CID 62781706
2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 78768315
N-octadecan-2-ylhexadecanamide
CID 87600664

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide?
The IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide (CID 66290727) is 2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide.
What is the SMILES notation for 2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide?
The canonical SMILES for 2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide is CCCCCC(C)NC(=O)CSCC1CNC1.
What is the InChIKey of 2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide?
The InChIKey is SDZCVMSGZOXTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-3-4-5-6-11(2)15-13(16)10-17-9-12-7-14-8-12/h11-12,14H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide?
2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide has a molecular weight of 258.43 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethylsulfanyl)-N-heptan-2-ylacetamide is sourced from PubChem (CID 66290727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).