(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide

C22H26N4O4 — CID 142331099

IUPAC(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(NC2CC3(COC3)C2)c(NC(=O)[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C22H26N4O4/c1-12-20(13(2)30-26-12)14-3-4-16(23-15-8-22(9-15)10-29-11-22)18(7-14)25-21(28)17-5-6-19(27)24-17/h3-4,7,15,17,23H,5-6,8-11H2,1-2H3,(H,24,27)(H,25,28)/t17-/m0/s1
InChIKeyWKFMKTPBJROERV-KRWDZBQOSA-N
MW410.47 g/mol
LogP2.77
Rot. Bonds5

About (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 142331099) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID142331099
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1noc(C)c1-c1ccc(NC2CC3(COC3)C2)c(NC(=O)[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C22H26N4O4/c1-12-20(13(2)30-26-12)14-3-4-16(23-15-8-22(9-15)10-29-11-22)18(7-14)25-21(28)17-5-6-19(27)24-17/h3-4,7,15,17,23H,5-6,8-11H2,1-2H3,(H,24,27)(H,25,28)/t17-/m0/s1
InChIKeyWKFMKTPBJROERV-KRWDZBQOSA-N
XLogP2.77
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1,1-dioxothian-3-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 134457476
N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 153291191
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide;4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine
CID 159628471
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 159187665
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitrophenyl]-2-oxaspiro[3.3]heptan-6-amine
CID 134457688
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxy-4-methylcyclohexyl)amino]phenyl]-6-oxopiperidine-2-carboxamide;(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 158748176
3-[2-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carbonyl]amino]-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylic acid
CID 154948569
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one
CID 159728341
4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol
CID 134457385
4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol;ethane
CID 142331207
1-N-(3,3-difluorocyclopentyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diamine
CID 153291200
N-(5-bromo-2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 43806476

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 142331099) is (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide is Cc1noc(C)c1-c1ccc(NC2CC3(COC3)C2)c(NC(=O)[C@@H]2CCC(=O)N2)c1.
What is the InChIKey of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WKFMKTPBJROERV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-12-20(13(2)30-26-12)14-3-4-16(23-15-8-22(9-15)10-29-11-22)18(7-14)25-21(28)17-5-6-19(27)24-17/h3-4,7,15,17,23H,5-6,8-11H2,1-2H3,(H,24,27)(H,25,28)/t17-/m0/s1.
What are the key properties of (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-oxaspiro[3.3]heptan-6-ylamino)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 142331099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).