5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide

C15H16N2O3S — CID 82172001

IUPAC5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide
SMILESNCc1ccc(C(=O)NCC2COc3ccccc3O2)s1
InChIInChI=1S/C15H16N2O3S/c16-7-11-5-6-14(21-11)15(18)17-8-10-9-19-12-3-1-2-4-13(12)20-10/h1-6,10H,7-9,16H2,(H,17,18)
InChIKeyNJTGWTCQGYAMDB-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.78
Rot. Bonds4

About 5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide

5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 82172001) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID82172001
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide
SMILESNCc1ccc(C(=O)NCC2COc3ccccc3O2)s1
InChIInChI=1S/C15H16N2O3S/c16-7-11-5-6-14(21-11)15(18)17-8-10-9-19-12-3-1-2-4-13(12)20-10/h1-6,10H,7-9,16H2,(H,17,18)
InChIKeyNJTGWTCQGYAMDB-UHFFFAOYSA-N
XLogP1.78
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 39769201
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
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 118785450
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55826174
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 40972437
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793283

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide (CID 82172001) is 5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide is NCc1ccc(C(=O)NCC2COc3ccccc3O2)s1.
What is the InChIKey of 5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is NJTGWTCQGYAMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c16-7-11-5-6-14(21-11)15(18)17-8-10-9-19-12-3-1-2-4-13(12)20-10/h1-6,10H,7-9,16H2,(H,17,18).
What are the key properties of 5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide?
5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 304.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 82172001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).