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

C23H29N5O2S — CID 53116031

IUPAC3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CNC(=O)CCc2nc(N3CCCCCC3)c3c(C)noc3n2)cc1
InChIInChI=1S/C23H29N5O2S/c1-16-21-22(28-13-5-3-4-6-14-28)25-19(26-23(21)30-27-16)11-12-20(29)24-15-17-7-9-18(31-2)10-8-17/h7-10H,3-6,11-15H2,1-2H3,(H,24,29)
InChIKeyDGTSSVRKQPZMNC-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.28
Rot. Bonds7

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

3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide (PubChem CID 53116031) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
PubChem CID53116031
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CNC(=O)CCc2nc(N3CCCCCC3)c3c(C)noc3n2)cc1
InChIInChI=1S/C23H29N5O2S/c1-16-21-22(28-13-5-3-4-6-14-28)25-19(26-23(21)30-27-16)11-12-20(29)24-15-17-7-9-18(31-2)10-8-17/h7-10H,3-6,11-15H2,1-2H3,(H,24,29)
InChIKeyDGTSSVRKQPZMNC-UHFFFAOYSA-N
XLogP4.28
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-(3-methyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115843
N-[(4-chlorophenyl)methyl]-3-(3-methyl-4-pyrrolidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115785
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-butoxyphenyl)methyl]propanamide
CID 53116037
3-[3-(4-fluorophenyl)-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 53011057
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide
CID 53116023
3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 95087163
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-(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-cycloheptylpropanamide
CID 53115981
3-(3-ethyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 53116120
(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 92723534
N-[(3-methoxyphenyl)methyl]-3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115765

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-[(4-methylsulfanylphenyl)methyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide (CID 53116031) is 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide is CSc1ccc(CNC(=O)CCc2nc(N3CCCCCC3)c3c(C)noc3n2)cc1.
What is the InChIKey of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The InChIKey is DGTSSVRKQPZMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-16-21-22(28-13-5-3-4-6-14-28)25-19(26-23(21)30-27-16)11-12-20(29)24-15-17-7-9-18(31-2)10-8-17/h7-10H,3-6,11-15H2,1-2H3,(H,24,29).
What are the key properties of 3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide has a molecular weight of 439.59 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(4-methylsulfanylphenyl)methyl]propanamide is sourced from PubChem (CID 53116031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).