(2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide

C22H28N2O2S — CID 26342976

IUPAC(2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)C2=CCCCC2)CC3)cc1
InChIInChI=1S/C22H28N2O2S/c1-27-18-9-7-17(8-10-18)23-20(25)19-15-22(19)11-13-24(14-12-22)21(26)16-5-3-2-4-6-16/h5,7-10,19H,2-4,6,11-15H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyQNKPVVQIUFHWOF-LJQANCHMSA-N
MW384.55 g/mol
LogP4.48
Rot. Bonds4

About (2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 26342976) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID26342976
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)C2=CCCCC2)CC3)cc1
InChIInChI=1S/C22H28N2O2S/c1-27-18-9-7-17(8-10-18)23-20(25)19-15-22(19)11-13-24(14-12-22)21(26)16-5-3-2-4-6-16/h5,7-10,19H,2-4,6,11-15H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyQNKPVVQIUFHWOF-LJQANCHMSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465484
(2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26339181
(2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42438229
ethyl 4-[6-(cyclohexene-1-carbonyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 118757065
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42501310
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42501309
N-(4-acetamidophenyl)spiro[2.3]hexane-2-carboxamide
CID 56689692
(2R)-6-[(E)-2-methylbut-2-enoyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26329891
(2S)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42406527
(2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42499142
N-(4-methoxyphenyl)spiro[2.3]hexane-2-carboxamide
CID 3967307
cyclohexen-1-yl-[(5R)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97418659

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 26342976) is (2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide is CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)C2=CCCCC2)CC3)cc1.
What is the InChIKey of (2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is QNKPVVQIUFHWOF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-27-18-9-7-17(8-10-18)23-20(25)19-15-22(19)11-13-24(14-12-22)21(26)16-5-3-2-4-6-16/h5,7-10,19H,2-4,6,11-15H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of (2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 26342976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).