1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol

C26H29N5O4S — CID 90435508

IUPAC1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol
SMILESCC(O)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIInChI=1S/C26H29N5O4S/c1-16(2)36(33,34)21-10-8-20(9-11-21)23-15-29-26(27)25(30-23)24-12-22(31-35-24)19-6-4-18(5-7-19)14-28-13-17(3)32/h4-12,15-17,28,32H,13-14H2,1-3H3,(H2,27,29)
InChIKeyUBHWATSVZGOPFQ-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.70
Rot. Bonds9

About 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol

1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol (PubChem CID 90435508) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol
PubChem CID90435508
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol
SMILESCC(O)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIInChI=1S/C26H29N5O4S/c1-16(2)36(33,34)21-10-8-20(9-11-21)23-15-29-26(27)25(30-23)24-12-22(31-35-24)19-6-4-18(5-7-19)14-28-13-17(3)32/h4-12,15-17,28,32H,13-14H2,1-3H3,(H2,27,29)
InChIKeyUBHWATSVZGOPFQ-UHFFFAOYSA-N
XLogP3.70
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol?
The IUPAC name of 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol (CID 90435508) is 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol.
What is the SMILES notation for 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol?
The canonical SMILES for 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol is CC(O)CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1.
What is the InChIKey of 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol?
The InChIKey is UBHWATSVZGOPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-16(2)36(33,34)21-10-8-20(9-11-21)23-15-29-26(27)25(30-23)24-12-22(31-35-24)19-6-4-18(5-7-19)14-28-13-17(3)32/h4-12,15-17,28,32H,13-14H2,1-3H3,(H2,27,29).
What are the key properties of 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol?
1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol has a molecular weight of 507.62 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 90435508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).