N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine

C29H40FN7O — CID 58768015

IUPACN-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine
SMILESCCNc1cnc(-c2cnc(N3CCN(C4CCN(Cc5ccc(C)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C29H40FN7O/c1-5-23-19-36(28-21(4)34-26(16-32-28)29-33-17-27(38-29)31-6-2)13-14-37(23)24-9-11-35(12-10-24)18-22-8-7-20(3)25(30)15-22/h7-8,15-17,23-24,31H,5-6,9-14,18-19H2,1-4H3/t23-/m0/s1
InChIKeyJHZVUSZFSLOGPS-QHCPKHFHSA-N
MW521.69 g/mol
LogP4.88
Rot. Bonds8

About N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine

N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine (PubChem CID 58768015) has the molecular formula C29H40FN7O and a molecular weight of 521.69 g/mol. Its IUPAC name is N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine
PubChem CID58768015
Molecular FormulaC29H40FN7O
Molecular Weight521.69 g/mol
Exact Mass521.33
IUPAC NameN-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine
SMILESCCNc1cnc(-c2cnc(N3CCN(C4CCN(Cc5ccc(C)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1
InChIInChI=1S/C29H40FN7O/c1-5-23-19-36(28-21(4)34-26(16-32-28)29-33-17-27(38-29)31-6-2)13-14-37(23)24-9-11-35(12-10-24)18-22-8-7-20(3)25(30)15-22/h7-8,15-17,23-24,31H,5-6,9-14,18-19H2,1-4H3/t23-/m0/s1
InChIKeyJHZVUSZFSLOGPS-QHCPKHFHSA-N
XLogP4.88
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine?
The IUPAC name of N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine (CID 58768015) is N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine.
What is the SMILES notation for N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine?
The canonical SMILES for N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine is CCNc1cnc(-c2cnc(N3CCN(C4CCN(Cc5ccc(C)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1.
What is the InChIKey of N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine?
The InChIKey is JHZVUSZFSLOGPS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H40FN7O/c1-5-23-19-36(28-21(4)34-26(16-32-28)29-33-17-27(38-29)31-6-2)13-14-37(23)24-9-11-35(12-10-24)18-22-8-7-20(3)25(30)15-22/h7-8,15-17,23-24,31H,5-6,9-14,18-19H2,1-4H3/t23-/m0/s1.
What are the key properties of N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine?
N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine has a molecular weight of 521.69 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3-oxazol-5-amine is sourced from PubChem (CID 58768015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).