(2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide

C26H29N3O3S — CID 26339181

IUPAC(2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2cccc(N4CCCC4=O)c2)CC3)cc1
InChIInChI=1S/C26H29N3O3S/c1-33-21-9-7-19(8-10-21)27-24(31)22-17-26(22)11-14-28(15-12-26)25(32)18-4-2-5-20(16-18)29-13-3-6-23(29)30/h2,4-5,7-10,16,22H,3,6,11-15,17H2,1H3,(H,27,31)/t22-/m1/s1
InChIKeyDBZUHKHMNAMXQN-JOCHJYFZSA-N
MW463.60 g/mol
LogP4.42
Rot. Bonds5

About (2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 26339181) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is (2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID26339181
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name(2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2cccc(N4CCCC4=O)c2)CC3)cc1
InChIInChI=1S/C26H29N3O3S/c1-33-21-9-7-19(8-10-21)27-24(31)22-17-26(22)11-14-28(15-12-26)25(32)18-4-2-5-20(16-18)29-13-3-6-23(29)30/h2,4-5,7-10,16,22H,3,6,11-15,17H2,1H3,(H,27,31)/t22-/m1/s1
InChIKeyDBZUHKHMNAMXQN-JOCHJYFZSA-N
XLogP4.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-(cyclohexene-1-carbonyl)-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26342976
1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrrolidin-2-one
CID 3240026
1-[3-(4-benzoylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 18145970
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-4-carboxamide
CID 51300296
(6S)-N-[4-(4-methylimidazol-1-yl)phenyl]-5-[3-(2-oxopyrrolidin-1-yl)benzoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 171706095
N-(5-methyl-2-pyridinyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-4-carboxamide
CID 55810049
N-[2-(3-methoxyphenyl)ethyl]-6-[4-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45249710
(2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42438229
1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one
CID 162625461
1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
CID 97130043
(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953582
N-(4-carbamoylphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 35133090

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 26339181) is (2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide is CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2cccc(N4CCCC4=O)c2)CC3)cc1.
What is the InChIKey of (2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is DBZUHKHMNAMXQN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-33-21-9-7-19(8-10-21)27-24(31)22-17-26(22)11-14-28(15-12-26)25(32)18-4-2-5-20(16-18)29-13-3-6-23(29)30/h2,4-5,7-10,16,22H,3,6,11-15,17H2,1H3,(H,27,31)/t22-/m1/s1.
What are the key properties of (2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methylsulfanylphenyl)-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 26339181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).