4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride

C14H23ClN2O2S — CID 119431451

IUPAC4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
SMILESCNCCCNC(=O)CCC(=O)c1cc(C)sc1C.Cl
InChIInChI=1S/C14H22N2O2S.ClH/c1-10-9-12(11(2)19-10)13(17)5-6-14(18)16-8-4-7-15-3;/h9,15H,4-8H2,1-3H3,(H,16,18);1H
InChIKeyWPKWKEXRHGTJSH-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.48
Rot. Bonds8

About 4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride

4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride (PubChem CID 119431451) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
PubChem CID119431451
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
SMILESCNCCCNC(=O)CCC(=O)c1cc(C)sc1C.Cl
InChIInChI=1S/C14H22N2O2S.ClH/c1-10-9-12(11(2)19-10)13(17)5-6-14(18)16-8-4-7-15-3;/h9,15H,4-8H2,1-3H3,(H,16,18);1H
InChIKeyWPKWKEXRHGTJSH-UHFFFAOYSA-N
XLogP2.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide;hydrochloride
CID 119383494
4-(2,4-difluorophenyl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119433396
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]butanamide
CID 46426990
N-[2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545907
N-[3-(benzimidazol-1-yl)propyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 24553388
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 4786393
4-(2,5-dimethylthiophen-3-yl)-N-[2-(2-methoxyphenoxy)ethyl]-4-oxobutanamide
CID 43009505
N-(1-amino-2-methylpropan-2-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide;hydrochloride
CID 119522912
N-[3-(methylamino)propyl]-4-(5-methylthiophen-2-yl)butanamide;hydrochloride
CID 119433722
4-(4-chlorophenyl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119432701
4-(3,4-difluorophenyl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119431245
4-(2,5-dimethylthiophen-3-yl)-N-[(2S)-5-hydroxypentan-2-yl]-4-oxobutanamide
CID 96539780

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride (CID 119431451) is 4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride is CNCCCNC(=O)CCC(=O)c1cc(C)sc1C.Cl.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride?
The InChIKey is WPKWKEXRHGTJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.ClH/c1-10-9-12(11(2)19-10)13(17)5-6-14(18)16-8-4-7-15-3;/h9,15H,4-8H2,1-3H3,(H,16,18);1H.
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride?
4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride has a molecular weight of 318.87 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride is sourced from PubChem (CID 119431451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).