N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride

C17H21ClN2O3S — CID 119498871

IUPACN-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride
SMILESCC(N)CCNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.Cl
InChIInChI=1S/C17H20N2O3S.ClH/c1-11(18)6-7-19-17(20)16-5-4-15(23-16)12-2-3-13-14(10-12)22-9-8-21-13;/h2-5,10-11H,6-9,18H2,1H3,(H,19,20);1H
InChIKeyXZACNKSPZDVNRM-UHFFFAOYSA-N
MW368.89 g/mol
LogP3.08
Rot. Bonds5

About N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride

N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 119498871) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride
PubChem CID119498871
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC NameN-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride
SMILESCC(N)CCNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.Cl
InChIInChI=1S/C17H20N2O3S.ClH/c1-11(18)6-7-19-17(20)16-5-4-15(23-16)12-2-3-13-14(10-12)22-9-8-21-13;/h2-5,10-11H,6-9,18H2,1H3,(H,19,20);1H
InChIKeyXZACNKSPZDVNRM-UHFFFAOYSA-N
XLogP3.08
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
CID 35812191
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083
N-[2-(cyclohexanecarbonylamino)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 55805782
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride
CID 120944955
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]thiophene-2-carboxamide
CID 112761766
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 86980953
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-carboxamide
CID 38212993
N-(3-aminobutyl)-5-bromothiophene-2-carboxamide;hydrochloride
CID 119498604
N-(1,3-benzothiazol-2-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 112765317
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyrrolidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119453518
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16601451
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 55933194

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride (CID 119498871) is N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride is CC(N)CCNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.Cl.
What is the InChIKey of N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is XZACNKSPZDVNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S.ClH/c1-11(18)6-7-19-17(20)16-5-4-15(23-16)12-2-3-13-14(10-12)22-9-8-21-13;/h2-5,10-11H,6-9,18H2,1H3,(H,19,20);1H.
What are the key properties of N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride?
N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 368.89 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 119498871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).