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

C22H27N5O2S — CID 92723534

IUPAC(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
SMILESCSc1ccc(CCNC(=O)[C@H]2CCCN(c3nc(C)nc4onc(C)c34)C2)cc1
InChIInChI=1S/C22H27N5O2S/c1-14-19-20(24-15(2)25-22(19)29-26-14)27-12-4-5-17(13-27)21(28)23-11-10-16-6-8-18(30-3)9-7-16/h6-9,17H,4-5,10-13H2,1-3H3,(H,23,28)/t17-/m0/s1
InChIKeyMEGDKOKRBSTILI-KRWDZBQOSA-N
MW425.56 g/mol
LogP3.53
Rot. Bonds6

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

(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 92723534) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)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-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID92723534
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
SMILESCSc1ccc(CCNC(=O)[C@H]2CCCN(c3nc(C)nc4onc(C)c34)C2)cc1
InChIInChI=1S/C22H27N5O2S/c1-14-19-20(24-15(2)25-22(19)29-26-14)27-12-4-5-17(13-27)21(28)23-11-10-16-6-8-18(30-3)9-7-16/h6-9,17H,4-5,10-13H2,1-3H3,(H,23,28)/t17-/m0/s1
InChIKeyMEGDKOKRBSTILI-KRWDZBQOSA-N
XLogP3.53
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92745768
1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 20929427
(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-propylpiperidine-3-carboxamide
CID 92745762
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-(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
(3R)-1-(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92723545
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 46282574
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 53116031
1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 46290089
(3R)-1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 92866359

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-methylsulfanylphenyl)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-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide (CID 92723534) is (3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)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-methylsulfanylphenyl)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-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide is CSc1ccc(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-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is MEGDKOKRBSTILI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14-19-20(24-15(2)25-22(19)29-26-14)27-12-4-5-17(13-27)21(28)23-11-10-16-6-8-18(30-3)9-7-16/h6-9,17H,4-5,10-13H2,1-3H3,(H,23,28)/t17-/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-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 92723534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).