N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

C17H18N2O4S — CID 119618427

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2cc3c(cc2N)OCO3)c(C)s1
InChIInChI=1S/C17H18N2O4S/c1-9-5-11(10(2)24-9)14(20)3-4-17(21)19-13-7-16-15(6-12(13)18)22-8-23-16/h5-7H,3-4,8,18H2,1-2H3,(H,19,21)
InChIKeyDFCNNZKDUIDBRY-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.28
Rot. Bonds5

About N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (PubChem CID 119618427) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
PubChem CID119618427
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2cc3c(cc2N)OCO3)c(C)s1
InChIInChI=1S/C17H18N2O4S/c1-9-5-11(10(2)24-9)14(20)3-4-17(21)19-13-7-16-15(6-12(13)18)22-8-23-16/h5-7H,3-4,8,18H2,1-2H3,(H,19,21)
InChIKeyDFCNNZKDUIDBRY-UHFFFAOYSA-N
XLogP3.28
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 2529350
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119618979
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173
4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide
CID 24535621
N-(6-amino-1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)propanamide
CID 119618103
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
CID 119619072
N-(6-amino-1,3-benzodioxol-5-yl)-5-methylthiophene-2-carboxamide
CID 43548279
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide;hydrochloride
CID 119619071
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanamide
CID 119618243
N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
CID 119618559
N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide
CID 119618391

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (CID 119618427) is N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)Nc2cc3c(cc2N)OCO3)c(C)s1.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The InChIKey is DFCNNZKDUIDBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-9-5-11(10(2)24-9)14(20)3-4-17(21)19-13-7-16-15(6-12(13)18)22-8-23-16/h5-7H,3-4,8,18H2,1-2H3,(H,19,21).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide has a molecular weight of 346.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is sourced from PubChem (CID 119618427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).