4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide

C17H20N2O2S — CID 120649352

IUPAC4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide
SMILESCC(=O)c1csc(C(=O)N(CCCN)Cc2ccccc2)c1
InChIInChI=1S/C17H20N2O2S/c1-13(20)15-10-16(22-12-15)17(21)19(9-5-8-18)11-14-6-3-2-4-7-14/h2-4,6-7,10,12H,5,8-9,11,18H2,1H3
InChIKeyXWQWUXUEVNLGAR-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.94
Rot. Bonds7

About 4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide

4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide (PubChem CID 120649352) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide
PubChem CID120649352
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide
SMILESCC(=O)c1csc(C(=O)N(CCCN)Cc2ccccc2)c1
InChIInChI=1S/C17H20N2O2S/c1-13(20)15-10-16(22-12-15)17(21)19(9-5-8-18)11-14-6-3-2-4-7-14/h2-4,6-7,10,12H,5,8-9,11,18H2,1H3
InChIKeyXWQWUXUEVNLGAR-UHFFFAOYSA-N
XLogP2.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(3-aminopropyl)-N-benzyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 120649222
N-(3-aminopropyl)-N-benzyl-4-methylbenzamide
CID 107365954
1-(3-aminopropyl)-1-benzyl-3,3-dimethylurea
CID 107366332
N-(3-aminopropyl)-N-benzyl-5-ethylthiophene-2-carboxamide
CID 107365501
N-(2-aminoethyl)-N-benzyl-5-iodothiophene-3-carboxamide
CID 104859489
N-(3-aminopropyl)-N-benzyl-3,5-dimethoxybenzamide;hydrochloride
CID 120649276
N-(3-aminopropyl)-N-benzyl-3-bromobenzamide
CID 107365609
N-(3-aminopropyl)-N-benzyl-4-(methoxymethyl)benzamide
CID 120649040
N-(3-aminopropyl)-N-benzyl-3-bromothiophene-2-carboxamide
CID 107365765
N-(3-aminopropyl)-N-benzyl-3-iodobenzamide
CID 107365856
N-(3-aminopropyl)-N-benzyl-2-methylsulfanylacetamide
CID 107366128
3-N-(3-aminopropyl)-3-N-benzyl-1-N-methylbenzene-1,3-dicarboxamide
CID 120648912

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide?
The IUPAC name of 4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide (CID 120649352) is 4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide is CC(=O)c1csc(C(=O)N(CCCN)Cc2ccccc2)c1.
What is the InChIKey of 4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide?
The InChIKey is XWQWUXUEVNLGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-13(20)15-10-16(22-12-15)17(21)19(9-5-8-18)11-14-6-3-2-4-7-14/h2-4,6-7,10,12H,5,8-9,11,18H2,1H3.
What are the key properties of 4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide?
4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide is sourced from PubChem (CID 120649352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).