N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide

C18H18N2O3S — CID 25480479

IUPACN-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc[nH]c1=S
InChIInChI=1S/C18H18N2O3S/c21-16(13-5-4-10-19-17(13)24)20-12-6-7-14-15(11-12)23-18(22-14)8-2-1-3-9-18/h4-7,10-11H,1-3,8-9H2,(H,19,24)(H,20,21)
InChIKeyCPVJIORHPIDGRX-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.43
Rot. Bonds2

About N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide

N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 25480479) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID25480479
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc[nH]c1=S
InChIInChI=1S/C18H18N2O3S/c21-16(13-5-4-10-19-17(13)24)20-12-6-7-14-15(11-12)23-18(22-14)8-2-1-3-9-18/h4-7,10-11H,1-3,8-9H2,(H,19,24)(H,20,21)
InChIKeyCPVJIORHPIDGRX-UHFFFAOYSA-N
XLogP4.43
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 25480479) is N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc[nH]c1=S.
What is the InChIKey of N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is CPVJIORHPIDGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-16(13-5-4-10-19-17(13)24)20-12-6-7-14-15(11-12)23-18(22-14)8-2-1-3-9-18/h4-7,10-11H,1-3,8-9H2,(H,19,24)(H,20,21).
What are the key properties of N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 25480479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).