(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide

C22H27N5O2 — CID 92745768

IUPAC(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)[C@H]2CCCN(c3nc(C)nc4onc(C)c34)C2)cc1
InChIInChI=1S/C22H27N5O2/c1-14-6-8-17(9-7-14)10-11-23-21(28)18-5-4-12-27(13-18)20-19-15(2)26-29-22(19)25-16(3)24-20/h6-9,18H,4-5,10-13H2,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeyMHYAYWZDRWFVRA-SFHVURJKSA-N
MW393.49 g/mol
LogP3.12
Rot. Bonds5

About (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 92745768) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID92745768
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)[C@H]2CCCN(c3nc(C)nc4onc(C)c34)C2)cc1
InChIInChI=1S/C22H27N5O2/c1-14-6-8-17(9-7-14)10-11-23-21(28)18-5-4-12-27(13-18)20-19-15(2)26-29-22(19)25-16(3)24-20/h6-9,18H,4-5,10-13H2,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeyMHYAYWZDRWFVRA-SFHVURJKSA-N
XLogP3.12
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 92723534
(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-propylpiperidine-3-carboxamide
CID 92745762
1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 20929427
(3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92745844
(3R)-N-[(4-chlorophenyl)methyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92745801
(3R)-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 92745841
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46282574
(3S)-N-[2-(furan-2-yl)ethyl]-1-(2,5,6-trimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92887871
(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 30457841
1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 46282638
(3S)-N-(4-methylphenyl)-1-(2,5,6-trimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866568
(3R)-N-[(4-methoxyphenyl)methyl]-1-(2,5,6-trimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92866465

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide (CID 92745768) is (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide is Cc1ccc(CCNC(=O)[C@H]2CCCN(c3nc(C)nc4onc(C)c34)C2)cc1.
What is the InChIKey of (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is MHYAYWZDRWFVRA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-14-6-8-17(9-7-14)10-11-23-21(28)18-5-4-12-27(13-18)20-19-15(2)26-29-22(19)25-16(3)24-20/h6-9,18H,4-5,10-13H2,1-3H3,(H,23,28)/t18-/m0/s1.
What are the key properties of (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 92745768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).