N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide

C17H33N3O2S — CID 86994380

IUPACN-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide
SMILESCCN(CC)CCCNC(=O)C1CCN(C(=O)C(C)SC)CC1
InChIInChI=1S/C17H33N3O2S/c1-5-19(6-2)11-7-10-18-16(21)15-8-12-20(13-9-15)17(22)14(3)23-4/h14-15H,5-13H2,1-4H3,(H,18,21)
InChIKeyNXELWDKQBICMQS-UHFFFAOYSA-N
MW343.54 g/mol
LogP1.82
Rot. Bonds9

About N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide

N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide (PubChem CID 86994380) has the molecular formula C17H33N3O2S and a molecular weight of 343.54 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide
PubChem CID86994380
Molecular FormulaC17H33N3O2S
Molecular Weight343.54 g/mol
Exact Mass343.23
IUPAC NameN-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide
SMILESCCN(CC)CCCNC(=O)C1CCN(C(=O)C(C)SC)CC1
InChIInChI=1S/C17H33N3O2S/c1-5-19(6-2)11-7-10-18-16(21)15-8-12-20(13-9-15)17(22)14(3)23-4/h14-15H,5-13H2,1-4H3,(H,18,21)
InChIKeyNXELWDKQBICMQS-UHFFFAOYSA-N
XLogP1.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 113003552
1-(3-amino-2-methylpropanoyl)-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 62668727
4-[3-(diethylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783797
N-[3-(N-ethylanilino)propyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32795265
1-[(2S)-2-aminopropanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 93376438
1-[(2R)-2-methylsulfanylpropanoyl]-N-[4-[[(2R)-2-methylsulfanylpropanoyl]amino]cyclohexyl]piperidine-4-carboxamide
CID 95784499
4-(aminomethyl)-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide
CID 55115127
1-[(2S)-2-amino-4-methylpentanoyl]-N-butylpiperidine-4-carboxamide
CID 61163601
1-acetyl-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 43392702
1-(2-aminohexanoyl)-N-butylpiperidine-4-carboxamide
CID 60963512
6-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 119220092
1-(2-amino-3-methylpentanoyl)-N-butylpiperidine-4-carboxamide;hydrochloride
CID 119723977

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide (CID 86994380) is N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide is CCN(CC)CCCNC(=O)C1CCN(C(=O)C(C)SC)CC1.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide?
The InChIKey is NXELWDKQBICMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2S/c1-5-19(6-2)11-7-10-18-16(21)15-8-12-20(13-9-15)17(22)14(3)23-4/h14-15H,5-13H2,1-4H3,(H,18,21).
What are the key properties of N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide?
N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide has a molecular weight of 343.54 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-1-(2-methylsulfanylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 86994380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).