6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide

C14H18N2O3S — CID 103543422

IUPAC6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)NCC1CCSCC1)OCO2
InChIInChI=1S/C14H18N2O3S/c15-11-6-13-12(18-8-19-13)5-10(11)14(17)16-7-9-1-3-20-4-2-9/h5-6,9H,1-4,7-8,15H2,(H,16,17)
InChIKeyZTKZYDWVJGLWID-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.87
Rot. Bonds3

About 6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103543422) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103543422
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)NCC1CCSCC1)OCO2
InChIInChI=1S/C14H18N2O3S/c15-11-6-13-12(18-8-19-13)5-10(11)14(17)16-7-9-1-3-20-4-2-9/h5-6,9H,1-4,7-8,15H2,(H,16,17)
InChIKeyZTKZYDWVJGLWID-UHFFFAOYSA-N
XLogP1.87
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-(oxolan-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542906
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 103543368
6-amino-N-[(E)-pent-3-enyl]-1,3-benzodioxole-5-carboxamide
CID 103543395
6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
CID 103543266
6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103543335
6-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106368817
6-amino-N-(pyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542782

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 103543422) is 6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide is Nc1cc2c(cc1C(=O)NCC1CCSCC1)OCO2.
What is the InChIKey of 6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZTKZYDWVJGLWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c15-11-6-13-12(18-8-19-13)5-10(11)14(17)16-7-9-1-3-20-4-2-9/h5-6,9H,1-4,7-8,15H2,(H,16,17).
What are the key properties of 6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(thian-4-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).