N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide

C17H19N3O4S — CID 119340340

IUPACN-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide
SMILESNCCCC(=O)Nc1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIInChI=1S/C17H19N3O4S/c18-5-1-4-16(21)19-11-9-13-14(24-7-6-23-13)10-12(11)20-17(22)15-3-2-8-25-15/h2-3,8-10H,1,4-7,18H2,(H,19,21)(H,20,22)
InChIKeyWZHORDYPDUHFEZ-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.45
Rot. Bonds6

About N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide

N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide (PubChem CID 119340340) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide
PubChem CID119340340
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide
SMILESNCCCC(=O)Nc1cc2c(cc1NC(=O)c1cccs1)OCCO2
InChIInChI=1S/C17H19N3O4S/c18-5-1-4-16(21)19-11-9-13-14(24-7-6-23-13)10-12(11)20-17(22)15-3-2-8-25-15/h2-3,8-10H,1,4-7,18H2,(H,19,21)(H,20,22)
InChIKeyWZHORDYPDUHFEZ-UHFFFAOYSA-N
XLogP2.45
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 17400862
N-[5-(3-aminopropanoylamino)-2-chlorophenyl]thiophene-2-carboxamide
CID 82034454
N-[2-[(2-aminoacetyl)amino]-4,5-dimethoxyphenyl]thiophene-2-carboxamide
CID 39184898
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide
CID 119764658
N-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208436
N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide
CID 2487694
N-[4-(3-aminopropanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 92944479
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-chloro-3-(thiophene-2-carbonylamino)benzoate
CID 2427679
N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22778473
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
4-amino-N-(2-iodophenyl)butanamide
CID 28978404

Frequently Asked Questions

What is the IUPAC name of N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide?
The IUPAC name of N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide (CID 119340340) is N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide is NCCCC(=O)Nc1cc2c(cc1NC(=O)c1cccs1)OCCO2.
What is the InChIKey of N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide?
The InChIKey is WZHORDYPDUHFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c18-5-1-4-16(21)19-11-9-13-14(24-7-6-23-13)10-12(11)20-17(22)15-3-2-8-25-15/h2-3,8-10H,1,4-7,18H2,(H,19,21)(H,20,22).
What are the key properties of N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide?
N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-aminobutanoylamino)-2,3-dihydro-1,4-benzodioxin-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 119340340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).