3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C30H35N5O4S — CID 123963322

IUPAC3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCCc1c(-c2ccc(CNC3CCOCC3)cc2)noc1-c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N
InChIInChI=1S/C30H35N5O4S/c1-4-25-27(22-7-5-20(6-8-22)17-32-23-13-15-38-16-14-23)35-39-29(25)28-30(31)33-18-26(34-28)21-9-11-24(12-10-21)40(36,37)19(2)3/h5-12,18-19,23,32H,4,13-17H2,1-3H3,(H2,31,33)
InChIKeyLQTPSYGIFHTKRR-UHFFFAOYSA-N
MW561.71 g/mol
LogP5.06
Rot. Bonds9

About 3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 123963322) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID123963322
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC Name3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCCc1c(-c2ccc(CNC3CCOCC3)cc2)noc1-c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N
InChIInChI=1S/C30H35N5O4S/c1-4-25-27(22-7-5-20(6-8-22)17-32-23-13-15-38-16-14-23)35-39-29(25)28-30(31)33-18-26(34-28)21-9-11-24(12-10-21)40(36,37)19(2)3/h5-12,18-19,23,32H,4,13-17H2,1-3H3,(H2,31,33)
InChIKeyLQTPSYGIFHTKRR-UHFFFAOYSA-N
XLogP5.06
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 123963322) is 3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CCc1c(-c2ccc(CNC3CCOCC3)cc2)noc1-c1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cnc1N.
What is the InChIKey of 3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is LQTPSYGIFHTKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-4-25-27(22-7-5-20(6-8-22)17-32-23-13-15-38-16-14-23)35-39-29(25)28-30(31)33-18-26(34-28)21-9-11-24(12-10-21)40(36,37)19(2)3/h5-12,18-19,23,32H,4,13-17H2,1-3H3,(H2,31,33).
What are the key properties of 3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 561.71 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-3-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 123963322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).