3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide

C19H29N5O2 — CID 53116023

IUPAC3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide
SMILESCCCCNC(=O)CCc1nc(N2CCCCCC2)c2c(C)noc2n1
InChIInChI=1S/C19H29N5O2/c1-3-4-11-20-16(25)10-9-15-21-18(24-12-7-5-6-8-13-24)17-14(2)23-26-19(17)22-15/h3-13H2,1-2H3,(H,20,25)
InChIKeyCBYHADSMDKKOJB-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.16
Rot. Bonds7

About 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide

3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide (PubChem CID 53116023) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide
PubChem CID53116023
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide
SMILESCCCCNC(=O)CCc1nc(N2CCCCCC2)c2c(C)noc2n1
InChIInChI=1S/C19H29N5O2/c1-3-4-11-20-16(25)10-9-15-21-18(24-12-7-5-6-8-13-24)17-14(2)23-26-19(17)22-15/h3-13H2,1-2H3,(H,20,25)
InChIKeyCBYHADSMDKKOJB-UHFFFAOYSA-N
XLogP3.16
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 53116019
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-butoxyphenyl)methyl]propanamide
CID 53116037
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-cycloheptylpropanamide
CID 53115981
N-[(4-fluorophenyl)methyl]-3-(3-methyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115843
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 53116031
N-[(4-chlorophenyl)methyl]-3-(3-methyl-4-pyrrolidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115785
3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-N-propylpropanamide
CID 53115756
3-(3-ethyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 53116100
3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-N-(3-phenylpropyl)propanamide
CID 53115751
N-[(2,4-dimethoxyphenyl)methyl]-3-(3-methyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115864
3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
CID 95087140
3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide
CID 95087154

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide?
The IUPAC name of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide (CID 53116023) is 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide.
What is the SMILES notation for 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide?
The canonical SMILES for 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide is CCCCNC(=O)CCc1nc(N2CCCCCC2)c2c(C)noc2n1.
What is the InChIKey of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide?
The InChIKey is CBYHADSMDKKOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-3-4-11-20-16(25)10-9-15-21-18(24-12-7-5-6-8-13-24)17-14(2)23-26-19(17)22-15/h3-13H2,1-2H3,(H,20,25).
What are the key properties of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide?
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide has a molecular weight of 359.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide is sourced from PubChem (CID 53116023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).