N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C16H22N2O2S — CID 99714773

IUPACN-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCOC2(CCCCC2)C1)c1ccc[nH]c1=S
InChIInChI=1S/C16H22N2O2S/c19-14(13-5-4-9-17-15(13)21)18-12-6-10-20-16(11-12)7-2-1-3-8-16/h4-5,9,12H,1-3,6-8,10-11H2,(H,17,21)(H,18,19)/t12-/m1/s1
InChIKeyZVVVPYYKPIZEGK-GFCCVEGCSA-N
MW306.43 g/mol
LogP3.36
Rot. Bonds2

About N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 99714773) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID99714773
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCOC2(CCCCC2)C1)c1ccc[nH]c1=S
InChIInChI=1S/C16H22N2O2S/c19-14(13-5-4-9-17-15(13)21)18-12-6-10-20-16(11-12)7-2-1-3-8-16/h4-5,9,12H,1-3,6-8,10-11H2,(H,17,21)(H,18,19)/t12-/m1/s1
InChIKeyZVVVPYYKPIZEGK-GFCCVEGCSA-N
XLogP3.36
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-oxaspiro[3.5]nonan-8-yl)-1H-indole-6-carboxamide
CID 166225824
3-methyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-oxo-1,3-benzoxazole-7-carboxamide
CID 138994288
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
(2S)-2-hydroxy-N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-phenylacetamide
CID 97235901
5-(1-benzofuran-2-yl)-N-(1-oxaspiro[5.5]undecan-4-yl)-1H-pyrazole-4-carboxamide
CID 127984240
1-(3-fluorophenyl)-N-[(4S)-1-oxaspiro[5.5]undecan-4-yl]cyclopropane-1-carboxamide
CID 97077216
6-oxaspiro[4.5]decan-9-ylurea
CID 127598348
2-(hydroxymethyl)-N-(1-oxaspiro[5.5]undecan-4-yl)-3H-benzimidazole-5-carboxamide
CID 126839258
2-sulfanylidene-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-pyridine-3-carboxamide
CID 9397114
N-[(3R)-1-oxaspiro[4.5]decan-3-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 124751545
3,6-dimethyl-N-(1-oxaspiro[5.5]undecan-4-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 71847295
N-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-5-thiophen-2-yl-1,3-oxazole-4-carboxamide
CID 97079001

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 99714773) is N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(N[C@@H]1CCOC2(CCCCC2)C1)c1ccc[nH]c1=S.
What is the InChIKey of N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is ZVVVPYYKPIZEGK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-14(13-5-4-9-17-15(13)21)18-12-6-10-20-16(11-12)7-2-1-3-8-16/h4-5,9,12H,1-3,6-8,10-11H2,(H,17,21)(H,18,19)/t12-/m1/s1.
What are the key properties of N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 99714773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).