N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide

C13H15NO3S — CID 110863209

IUPACN-(1,3-benzodioxol-5-yl)thiane-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCCSC1
InChIInChI=1S/C13H15NO3S/c15-13(9-2-1-5-18-7-9)14-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,1-2,5,7-8H2,(H,14,15)
InChIKeyFGGSSXFSEUUTPC-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.50
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide

N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide (PubChem CID 110863209) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)thiane-3-carboxamide
PubChem CID110863209
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC NameN-(1,3-benzodioxol-5-yl)thiane-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCCSC1
InChIInChI=1S/C13H15NO3S/c15-13(9-2-1-5-18-7-9)14-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,1-2,5,7-8H2,(H,14,15)
InChIKeyFGGSSXFSEUUTPC-UHFFFAOYSA-N
XLogP2.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)thiane-3-carboxamide
CID 110861474
N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798048
N-(1,3-benzodioxol-5-yl)oxolane-3-carboxamide
CID 110863146
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
3-amino-N-(1,3-benzodioxol-5-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119668947
1-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150450
(2S)-N-(1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 22691464
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
(2S)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide;hydrochloride
CID 119668954
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]cyclopentanecarboxamide
CID 38766641
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide (CID 110863209) is N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCCSC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide?
The InChIKey is FGGSSXFSEUUTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-13(9-2-1-5-18-7-9)14-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,1-2,5,7-8H2,(H,14,15).
What are the key properties of N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide?
N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide has a molecular weight of 265.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)thiane-3-carboxamide is sourced from PubChem (CID 110863209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).