N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

C19H20ClNO4S — CID 78867396

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NCc2cc(Cl)c3c(c2)OCCO3)c(C)s1
InChIInChI=1S/C19H20ClNO4S/c1-11-7-14(12(2)26-11)16(22)3-4-18(23)21-10-13-8-15(20)19-17(9-13)24-5-6-25-19/h7-9H,3-6,10H2,1-2H3,(H,21,23)
InChIKeyNSCOPUHILMSVIH-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.07
Rot. Bonds6

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (PubChem CID 78867396) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
PubChem CID78867396
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)NCc2cc(Cl)c3c(c2)OCCO3)c(C)s1
InChIInChI=1S/C19H20ClNO4S/c1-11-7-14(12(2)26-11)16(22)3-4-18(23)21-10-13-8-15(20)19-17(9-13)24-5-6-25-19/h7-9H,3-6,10H2,1-2H3,(H,21,23)
InChIKeyNSCOPUHILMSVIH-UHFFFAOYSA-N
XLogP4.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 31739509
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 78865223
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide
CID 86981002
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 2529350
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 112821394
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 78867733
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
CID 60603260
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 23474775
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 38814033
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(4-fluorophenoxy)butanamide
CID 78867067

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (CID 78867396) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)NCc2cc(Cl)c3c(c2)OCCO3)c(C)s1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The InChIKey is NSCOPUHILMSVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-11-7-14(12(2)26-11)16(22)3-4-18(23)21-10-13-8-15(20)19-17(9-13)24-5-6-25-19/h7-9H,3-6,10H2,1-2H3,(H,21,23).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide has a molecular weight of 393.89 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is sourced from PubChem (CID 78867396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).