2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol

C22H23N7OS — CID 156887364

IUPAC2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nc5cccnc5s4)cc3O)nn2)CCN1
InChIInChI=1S/C22H23N7OS/c1-13(2)18-12-29(9-8-23-18)22-25-11-17(27-28-22)15-6-5-14(10-19(15)30)20-26-16-4-3-7-24-21(16)31-20/h3-7,10-11,13,18,23,30H,8-9,12H2,1-2H3/t18-/m1/s1
InChIKeyMZLJUVPZFCWJBK-GOSISDBHSA-N
MW433.54 g/mol
LogP3.35
Rot. Bonds4

About 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol

2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol (PubChem CID 156887364) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol
PubChem CID156887364
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nc5cccnc5s4)cc3O)nn2)CCN1
InChIInChI=1S/C22H23N7OS/c1-13(2)18-12-29(9-8-23-18)22-25-11-17(27-28-22)15-6-5-14(10-19(15)30)20-26-16-4-3-7-24-21(16)31-20/h3-7,10-11,13,18,23,30H,8-9,12H2,1-2H3/t18-/m1/s1
InChIKeyMZLJUVPZFCWJBK-GOSISDBHSA-N
XLogP3.35
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol?
The IUPAC name of 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol (CID 156887364) is 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol.
What is the SMILES notation for 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol?
The canonical SMILES for 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol is CC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nc5cccnc5s4)cc3O)nn2)CCN1.
What is the InChIKey of 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol?
The InChIKey is MZLJUVPZFCWJBK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-13(2)18-12-29(9-8-23-18)22-25-11-17(27-28-22)15-6-5-14(10-19(15)30)20-26-16-4-3-7-24-21(16)31-20/h3-7,10-11,13,18,23,30H,8-9,12H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol?
2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol has a molecular weight of 433.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol is sourced from PubChem (CID 156887364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).