2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide

C20H32N3O2S+ — CID 11944464

IUPAC2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NCCC[NH+]2CCCC[C@H]2C)c1
InChIInChI=1S/C20H31N3O2S/c1-16-7-5-9-18(13-16)22-20(25)15-26-14-19(24)21-10-6-12-23-11-4-3-8-17(23)2/h5,7,9,13,17H,3-4,6,8,10-12,14-15H2,1-2H3,(H,21,24)(H,22,25)/p+1/t17-/m1/s1
InChIKeySQRVUBGHSTVWHS-QGZVFWFLSA-O
MW378.56 g/mol
LogP1.63
Rot. Bonds9

About 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide

2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide (PubChem CID 11944464) has the molecular formula C20H32N3O2S+ and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
PubChem CID11944464
Molecular FormulaC20H32N3O2S+
Molecular Weight378.56 g/mol
Exact Mass378.22
IUPAC Name2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NCCC[NH+]2CCCC[C@H]2C)c1
InChIInChI=1S/C20H31N3O2S/c1-16-7-5-9-18(13-16)22-20(25)15-26-14-19(24)21-10-6-12-23-11-4-3-8-17(23)2/h5,7,9,13,17H,3-4,6,8,10-12,14-15H2,1-2H3,(H,21,24)(H,22,25)/p+1/t17-/m1/s1
InChIKeySQRVUBGHSTVWHS-QGZVFWFLSA-O
XLogP1.63
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclopentylsulfanylphenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 46423104
N-[2-(1-adamantyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 26878699
N-[3-(4-methoxyphenyl)propyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 55920650
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-phenoxyethyl)acetamide
CID 26676729
N-(3-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2698019
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
N-(3,4-dimethylphenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2697923
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide
CID 46473778
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 42906074
N,N-diethyl-3-[[2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8623367
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide?
The IUPAC name of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide (CID 11944464) is 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide.
What is the SMILES notation for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide?
The canonical SMILES for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide is Cc1cccc(NC(=O)CSCC(=O)NCCC[NH+]2CCCC[C@H]2C)c1.
What is the InChIKey of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide?
The InChIKey is SQRVUBGHSTVWHS-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H31N3O2S/c1-16-7-5-9-18(13-16)22-20(25)15-26-14-19(24)21-10-6-12-23-11-4-3-8-17(23)2/h5,7,9,13,17H,3-4,6,8,10-12,14-15H2,1-2H3,(H,21,24)(H,22,25)/p+1/t17-/m1/s1.
What are the key properties of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide?
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide has a molecular weight of 378.56 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide is sourced from PubChem (CID 11944464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).