2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile

C22H17N5OS — CID 89427078

IUPAC2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile
SMILESCc1cccc(Nc2nc(-c3ccc(-c4ccnc(OCC#N)c4)cc3)cs2)n1
InChIInChI=1S/C22H17N5OS/c1-15-3-2-4-20(25-15)27-22-26-19(14-29-22)17-7-5-16(6-8-17)18-9-11-24-21(13-18)28-12-10-23/h2-9,11,13-14H,12H2,1H3,(H,25,26,27)
InChIKeyBTQJYYNZANPFCB-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.22
Rot. Bonds6

About 2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile

2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile (PubChem CID 89427078) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile
PubChem CID89427078
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile
SMILESCc1cccc(Nc2nc(-c3ccc(-c4ccnc(OCC#N)c4)cc3)cs2)n1
InChIInChI=1S/C22H17N5OS/c1-15-3-2-4-20(25-15)27-22-26-19(14-29-22)17-7-5-16(6-8-17)18-9-11-24-21(13-18)28-12-10-23/h2-9,11,13-14H,12H2,1H3,(H,25,26,27)
InChIKeyBTQJYYNZANPFCB-UHFFFAOYSA-N
XLogP5.22
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile?
The IUPAC name of 2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile (CID 89427078) is 2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile.
What is the SMILES notation for 2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile?
The canonical SMILES for 2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile is Cc1cccc(Nc2nc(-c3ccc(-c4ccnc(OCC#N)c4)cc3)cs2)n1.
What is the InChIKey of 2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile?
The InChIKey is BTQJYYNZANPFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-15-3-2-4-20(25-15)27-22-26-19(14-29-22)17-7-5-16(6-8-17)18-9-11-24-21(13-18)28-12-10-23/h2-9,11,13-14H,12H2,1H3,(H,25,26,27).
What are the key properties of 2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile?
2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile has a molecular weight of 399.48 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]oxy]acetonitrile is sourced from PubChem (CID 89427078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).