2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide

C18H24N2O2S — CID 123138684

IUPAC2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide
SMILESCSc1ccc(NC(=O)CC2CCC(CC(N)=O)C23CC3)cc1
InChIInChI=1S/C18H24N2O2S/c1-23-15-6-4-14(5-7-15)20-17(22)11-13-3-2-12(10-16(19)21)18(13)8-9-18/h4-7,12-13H,2-3,8-11H2,1H3,(H2,19,21)(H,20,22)
InChIKeyCEGUGUMUAULTBT-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.42
Rot. Bonds6

About 2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide

2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide (PubChem CID 123138684) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide.

Molecular Properties

Compound Name2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide
PubChem CID123138684
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide
SMILESCSc1ccc(NC(=O)CC2CCC(CC(N)=O)C23CC3)cc1
InChIInChI=1S/C18H24N2O2S/c1-23-15-6-4-14(5-7-15)20-17(22)11-13-3-2-12(10-16(19)21)18(13)8-9-18/h4-7,12-13H,2-3,8-11H2,1H3,(H2,19,21)(H,20,22)
InChIKeyCEGUGUMUAULTBT-UHFFFAOYSA-N
XLogP3.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(4-methylsulfanylphenyl)butanediamide
CID 142651980
(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67995859
2-(cyclopropylmethylamino)-N-(4-methylsulfanylphenyl)acetamide;hydrochloride
CID 119694268
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
3-(cyclopropylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 60842098
1-amino-N-(4-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 65465467
1-(hydroxymethyl)-N-(4-methylsulfanylphenyl)cyclobutane-1-carboxamide
CID 115183938
4-amino-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 119273782
N-(4-methylsulfanylphenyl)-3-piperidin-4-ylpropanamide
CID 62211363
4-hydroxy-N-(4-methylsulfanylphenyl)butanamide
CID 79204834
N-(4-methylsulfanylphenyl)cyclopentanecarboxamide
CID 9153516
2-(2,3-dihydro-1H-indol-3-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 80572001

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide?
The IUPAC name of 2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide (CID 123138684) is 2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide.
What is the SMILES notation for 2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide?
The canonical SMILES for 2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide is CSc1ccc(NC(=O)CC2CCC(CC(N)=O)C23CC3)cc1.
What is the InChIKey of 2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide?
The InChIKey is CEGUGUMUAULTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-23-15-6-4-14(5-7-15)20-17(22)11-13-3-2-12(10-16(19)21)18(13)8-9-18/h4-7,12-13H,2-3,8-11H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of 2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide?
2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide has a molecular weight of 332.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(4-methylsulfanylanilino)-2-oxoethyl]spiro[2.4]heptan-4-yl]acetamide is sourced from PubChem (CID 123138684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).