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

C22H26ClN5O2 — CID 92745844

IUPAC(3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
SMILESCCc1noc2nc(C)nc(N3CCC[C@H](C(=O)NCCc4ccccc4Cl)C3)c12
InChIInChI=1S/C22H26ClN5O2/c1-3-18-19-20(25-14(2)26-22(19)30-27-18)28-12-6-8-16(13-28)21(29)24-11-10-15-7-4-5-9-17(15)23/h4-5,7,9,16H,3,6,8,10-13H2,1-2H3,(H,24,29)/t16-/m0/s1
InChIKeyRUYNZJIEPVAWOT-INIZCTEOSA-N
MW427.94 g/mol
LogP3.72
Rot. Bonds6

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

(3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 92745844) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is (3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID92745844
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name(3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
SMILESCCc1noc2nc(C)nc(N3CCC[C@H](C(=O)NCCc4ccccc4Cl)C3)c12
InChIInChI=1S/C22H26ClN5O2/c1-3-18-19-20(25-14(2)26-22(19)30-27-18)28-12-6-8-16(13-28)21(29)24-11-10-15-7-4-5-9-17(15)23/h4-5,7,9,16H,3,6,8,10-13H2,1-2H3,(H,24,29)/t16-/m0/s1
InChIKeyRUYNZJIEPVAWOT-INIZCTEOSA-N
XLogP3.72
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46282643
(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)-N-[(2-ethoxyphenyl)methyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92745835
(3S)-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 92745818
N-[(2-chlorophenyl)methyl]-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46282615
(3R)-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 92745827
(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92745768
(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-propylpiperidine-3-carboxamide
CID 92745762
(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 92723534
1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 46282638
(3S)-N-[2-(furan-2-yl)ethyl]-1-(2,5,6-trimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92887871

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide is CCc1noc2nc(C)nc(N3CCC[C@H](C(=O)NCCc4ccccc4Cl)C3)c12.
What is the InChIKey of (3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is RUYNZJIEPVAWOT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-3-18-19-20(25-14(2)26-22(19)30-27-18)28-12-6-8-16(13-28)21(29)24-11-10-15-7-4-5-9-17(15)23/h4-5,7,9,16H,3,6,8,10-13H2,1-2H3,(H,24,29)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide?
(3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-chlorophenyl)ethyl]-1-(3-ethyl-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92745844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).