(2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide

C22H25N3O3 — CID 42499142

IUPAC(2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CC12CCN(C(=O)c1noc3c1CCCC3)CC2
InChIInChI=1S/C22H25N3O3/c26-20(23-15-6-2-1-3-7-15)17-14-22(17)10-12-25(13-11-22)21(27)19-16-8-4-5-9-18(16)28-24-19/h1-3,6-7,17H,4-5,8-14H2,(H,23,26)/t17-/m1/s1
InChIKeyDJJCNGDNZYSRTA-QGZVFWFLSA-N
MW379.46 g/mol
LogP3.43
Rot. Bonds3

About (2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42499142) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42499142
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CC12CCN(C(=O)c1noc3c1CCCC3)CC2
InChIInChI=1S/C22H25N3O3/c26-20(23-15-6-2-1-3-7-15)17-14-22(17)10-12-25(13-11-22)21(27)19-16-8-4-5-9-18(16)28-24-19/h1-3,6-7,17H,4-5,8-14H2,(H,23,26)/t17-/m1/s1
InChIKeyDJJCNGDNZYSRTA-QGZVFWFLSA-N
XLogP3.43
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-6-[(E)-2-methylbut-2-enoyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26329891
N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
CID 166418852
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
6-[2-(1,3-benzodioxol-5-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 45178295
(2R)-6-(4-oxochromene-2-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26279470
[4-(2-fluorophenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 20923855
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157281554
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122335027
6-[4-(cyclopropanecarbonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136538
(2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26342976
(2S,3R)-5-benzoyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492920
(2S,3S)-5-benzoyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492919

Frequently Asked Questions

What is the IUPAC name of (2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 42499142) is (2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide is O=C(Nc1ccccc1)[C@H]1CC12CCN(C(=O)c1noc3c1CCCC3)CC2.
What is the InChIKey of (2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is DJJCNGDNZYSRTA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-20(23-15-6-2-1-3-7-15)17-14-22(17)10-12-25(13-11-22)21(27)19-16-8-4-5-9-18(16)28-24-19/h1-3,6-7,17H,4-5,8-14H2,(H,23,26)/t17-/m1/s1.
What are the key properties of (2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-phenyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42499142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).