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

C18H19NO4S — CID 2529350

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NCc2ccc3c(c2)OCO3)c(C)s1
InChIInChI=1S/C18H19NO4S/c1-11-7-14(12(2)24-11)15(20)4-6-18(21)19-9-13-3-5-16-17(8-13)23-10-22-16/h3,5,7-8H,4,6,9-10H2,1-2H3,(H,19,21)
InChIKeyQKDGUDVRNOYMLM-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.37
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (PubChem CID 2529350) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
PubChem CID2529350
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NCc2ccc3c(c2)OCO3)c(C)s1
InChIInChI=1S/C18H19NO4S/c1-11-7-14(12(2)24-11)15(20)4-6-18(21)19-9-13-3-5-16-17(8-13)23-10-22-16/h3,5,7-8H,4,6,9-10H2,1-2H3,(H,19,21)
InChIKeyQKDGUDVRNOYMLM-UHFFFAOYSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
CID 3397094
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CID 2810954
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
CID 110344538
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
CID 3357704
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9124350
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112522048

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (CID 2529350) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)NCc2ccc3c(c2)OCO3)c(C)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The InChIKey is QKDGUDVRNOYMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-11-7-14(12(2)24-11)15(20)4-6-18(21)19-9-13-3-5-16-17(8-13)23-10-22-16/h3,5,7-8H,4,6,9-10H2,1-2H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide has a molecular weight of 345.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is sourced from PubChem (CID 2529350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).