N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide

C24H29N5O3 — CID 22222290

IUPACN-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide
SMILESCCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCC#N)C(=O)CC(C)C
InChIInChI=1S/C24H29N5O3/c1-5-19(28(13-9-12-25)20(30)14-16(2)3)22-26-23-21(17(4)27-32-23)24(31)29(22)15-18-10-7-6-8-11-18/h6-8,10-11,16,19H,5,9,13-15H2,1-4H3
InChIKeyIDCJCAFSFASFBR-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.98
Rot. Bonds9

About N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide

N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide (PubChem CID 22222290) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide
PubChem CID22222290
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide
SMILESCCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCC#N)C(=O)CC(C)C
InChIInChI=1S/C24H29N5O3/c1-5-19(28(13-9-12-25)20(30)14-16(2)3)22-26-23-21(17(4)27-32-23)24(31)29(22)15-18-10-7-6-8-11-18/h6-8,10-11,16,19H,5,9,13-15H2,1-4H3
InChIKeyIDCJCAFSFASFBR-UHFFFAOYSA-N
XLogP3.98
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide 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

N-(3-Aminopropyl)-N-[1-[4,5-dihydro-3-methyl-4-oxo-5-(phenylmethyl)isoxazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide
CID 9826132
(4-Benzylpiperidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 1245915
1-[(3,5-Dimethyl-4-isoxazolyl)carbonyl]-4-(2-phenylethyl)piperazine
CID 1247127
N-benzyl-N,3,5-trimethylisoxazole-4-carboxamide
CID 2741538
(4-Benzylpiperazino)(3,5-dimethyl-4-isoxazolyl)methanone
CID 1471387
N-{2-[Butyl(ethyl)amino]ethyl}-3-[3-(4-fluorophenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-D]pyrimidin-5-YL]propanamide
CID 16023561
5-Methyl-3-phenyl-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 137657375
N-Butyl-N-ethyl-2-[3-(4-fluorophenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-D]pyrimidin-5-YL]acetamide
CID 20922436
3-[3-(4-Fluorophenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-D]pyrimidin-5-YL]-N-(2-methylpropyl)propanamide
CID 45106282
3-(4-Fluorophenyl)-5-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 45106669
3-[3-(4-Fluorophenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-D]pyrimidin-5-YL]-N-(propan-2-YL)propanamide
CID 45106689
4-[(3-Ethyl-5-methyl-4-isoxazolyl)carbonyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane
CID 56884302

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide?
The IUPAC name of N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide (CID 22222290) is N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide.
What is the SMILES notation for N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide?
The canonical SMILES for N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide is CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCC#N)C(=O)CC(C)C.
What is the InChIKey of N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide?
The InChIKey is IDCJCAFSFASFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-5-19(28(13-9-12-25)20(30)14-16(2)3)22-26-23-21(17(4)27-32-23)24(31)29(22)15-18-10-7-6-8-11-18/h6-8,10-11,16,19H,5,9,13-15H2,1-4H3.
What are the key properties of N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide?
N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide has a molecular weight of 435.53 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide is sourced from PubChem (CID 22222290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).