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

C26H29N5O3S — CID 90435561

IUPAC3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIInChI=1S/C26H29N5O3S/c1-16(2)28-14-18-5-7-19(8-6-18)22-13-24(34-31-22)25-26(27)29-15-23(30-25)20-9-11-21(12-10-20)35(32,33)17(3)4/h5-13,15-17,28H,14H2,1-4H3,(H2,27,29)
InChIKeyOWUYATAGXSQAOX-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.73
Rot. Bonds8

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

3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 90435561) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID90435561
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIInChI=1S/C26H29N5O3S/c1-16(2)28-14-18-5-7-19(8-6-18)22-13-24(34-31-22)25-26(27)29-15-23(30-25)20-9-11-21(12-10-20)35(32,33)17(3)4/h5-13,15-17,28H,14H2,1-4H3,(H2,27,29)
InChIKeyOWUYATAGXSQAOX-UHFFFAOYSA-N
XLogP4.73
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 90435561) is 3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CC(C)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1.
What is the InChIKey of 3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is OWUYATAGXSQAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-16(2)28-14-18-5-7-19(8-6-18)22-13-24(34-31-22)25-26(27)29-15-23(30-25)20-9-11-21(12-10-20)35(32,33)17(3)4/h5-13,15-17,28H,14H2,1-4H3,(H2,27,29).
What are the key properties of 3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 491.62 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 90435561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).