(2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide

C27H30N4O3 — CID 26357915

IUPAC(2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N(C)Cc3nonc3C)cc2)cc1
InChIInChI=1S/C27H30N4O3/c1-18-4-6-20(7-5-18)21-8-10-22(11-9-21)25(32)31-14-12-27(13-15-31)16-23(27)26(33)30(3)17-24-19(2)28-34-29-24/h4-11,23H,12-17H2,1-3H3/t23-/m1/s1
InChIKeyKJEXBGGAGIIUFO-HSZRJFAPSA-N
MW458.56 g/mol
LogP4.25
Rot. Bonds5

About (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 26357915) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID26357915
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N(C)Cc3nonc3C)cc2)cc1
InChIInChI=1S/C27H30N4O3/c1-18-4-6-20(7-5-18)21-8-10-22(11-9-21)25(32)31-14-12-27(13-15-31)16-23(27)26(33)30(3)17-24-19(2)28-34-29-24/h4-11,23H,12-17H2,1-3H3/t23-/m1/s1
InChIKeyKJEXBGGAGIIUFO-HSZRJFAPSA-N
XLogP4.25
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 26357915) is (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide is Cc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N(C)Cc3nonc3C)cc2)cc1.
What is the InChIKey of (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is KJEXBGGAGIIUFO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-18-4-6-20(7-5-18)21-8-10-22(11-9-21)25(32)31-14-12-27(13-15-31)16-23(27)26(33)30(3)17-24-19(2)28-34-29-24/h4-11,23H,12-17H2,1-3H3/t23-/m1/s1.
What are the key properties of (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-[4-(4-methylphenyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 26357915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).