1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide

C15H22N3O2S+ — CID 8531098

IUPAC1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCSc1ccccc1NC(=O)C[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C15H21N3O2S/c1-21-13-5-3-2-4-12(13)17-14(19)10-18-8-6-11(7-9-18)15(16)20/h2-5,11H,6-10H2,1H3,(H2,16,20)(H,17,19)/p+1
InChIKeyHGEHCPVXNKULBR-UHFFFAOYSA-O
MW308.43 g/mol
LogP0.13
Rot. Bonds5

About 1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8531098) has the molecular formula C15H22N3O2S+ and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID8531098
Molecular FormulaC15H22N3O2S+
Molecular Weight308.43 g/mol
Exact Mass308.14
IUPAC Name1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCSc1ccccc1NC(=O)C[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C15H21N3O2S/c1-21-13-5-3-2-4-12(13)17-14(19)10-18-8-6-11(7-9-18)15(16)20/h2-5,11H,6-10H2,1H3,(H2,16,20)(H,17,19)/p+1
InChIKeyHGEHCPVXNKULBR-UHFFFAOYSA-O
XLogP0.13
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8930682
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068
1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065
1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530704
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531176
ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8772895
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 6945137
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxamide
CID 8531125
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8591327
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 2698133

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8531098) is 1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide is CSc1ccccc1NC(=O)C[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is HGEHCPVXNKULBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O2S/c1-21-13-5-3-2-4-12(13)17-14(19)10-18-8-6-11(7-9-18)15(16)20/h2-5,11H,6-10H2,1H3,(H2,16,20)(H,17,19)/p+1.
What are the key properties of 1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 308.43 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8531098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).