5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

C28H31FN6O2S — CID 149373962

IUPAC5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
SMILESC/C=S(\c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCCF)cc4)o3)n2)cc1)C1CCOCC1
InChIInChI=1S/C28H31FN6O2S/c1-2-38(23-11-15-36-16-12-23)22-9-7-20(8-10-22)24-18-32-26(30)25(33-24)28-35-34-27(37-28)21-5-3-19(4-6-21)17-31-14-13-29/h2-10,18,23,31H,11-17H2,1H3,(H2,30,32)
InChIKeyYKJFPPOKCPANCH-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.13
Rot. Bonds9

About 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 149373962) has the molecular formula C28H31FN6O2S and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
PubChem CID149373962
Molecular FormulaC28H31FN6O2S
Molecular Weight534.66 g/mol
Exact Mass534.22
IUPAC Name5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
SMILESC/C=S(\c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCCF)cc4)o3)n2)cc1)C1CCOCC1
InChIInChI=1S/C28H31FN6O2S/c1-2-38(23-11-15-36-16-12-23)22-9-7-20(8-10-22)24-18-32-26(30)25(33-24)28-35-34-27(37-28)21-5-3-19(4-6-21)17-31-14-13-29/h2-10,18,23,31H,11-17H2,1H3,(H2,30,32)
InChIKeyYKJFPPOKCPANCH-UHFFFAOYSA-N
XLogP5.13
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The IUPAC name of 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 149373962) is 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.
What is the SMILES notation for 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The canonical SMILES for 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is C/C=S(\c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCCF)cc4)o3)n2)cc1)C1CCOCC1.
What is the InChIKey of 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The InChIKey is YKJFPPOKCPANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2S/c1-2-38(23-11-15-36-16-12-23)22-9-7-20(8-10-22)24-18-32-26(30)25(33-24)28-35-34-27(37-28)21-5-3-19(4-6-21)17-31-14-13-29/h2-10,18,23,31H,11-17H2,1H3,(H2,30,32).
What are the key properties of 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 534.66 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 149373962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).