2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile

C17H13BrN4OS — CID 154484909

IUPAC2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile
SMILESCC(C#N)c1csc(Nc2ncc(Br)cc2Oc2ccccc2)n1
InChIInChI=1S/C17H13BrN4OS/c1-11(8-19)14-10-24-17(21-14)22-16-15(7-12(18)9-20-16)23-13-5-3-2-4-6-13/h2-7,9-11H,1H3,(H,20,21,22)
InChIKeyPBDXJZJCYQYFIU-UHFFFAOYSA-N
MW401.29 g/mol
LogP5.46
Rot. Bonds5

About 2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile

2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile (PubChem CID 154484909) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile.

Molecular Properties

Compound Name2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile
PubChem CID154484909
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC Name2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile
SMILESCC(C#N)c1csc(Nc2ncc(Br)cc2Oc2ccccc2)n1
InChIInChI=1S/C17H13BrN4OS/c1-11(8-19)14-10-24-17(21-14)22-16-15(7-12(18)9-20-16)23-13-5-3-2-4-6-13/h2-7,9-11H,1H3,(H,20,21,22)
InChIKeyPBDXJZJCYQYFIU-UHFFFAOYSA-N
XLogP5.46
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]-N-(2-oxopropyl)propanamide
CID 86631511
4-methyl-N-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-phenoxy-2-pyridinyl]-1,3-thiazol-2-amine
CID 24765373
N-[5-(3-methoxyphenyl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;hydrochloride
CID 24764712
N-(5-benzylsulfanyl-3-phenoxy-2-pyridinyl)-4-methyl-1,3-thiazol-2-amine
CID 24765640
4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride
CID 87228822
5-bromo-2-methoxy-3-phenoxypyridine
CID 165374137
1-[2-[[3,5-bis[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
CID 59443656
N-[5-(2-chloropyrimidin-4-yl)sulfanyl-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;dihydrochloride
CID 87228881
N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane
CID 157213899
4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile
CID 163624270
1-[2-[[5-(2-chlorophenoxy)-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
CID 59443650
2-methyl-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidine-5-carbonitrile
CID 112755080

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile?
The IUPAC name of 2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile (CID 154484909) is 2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile.
What is the SMILES notation for 2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile?
The canonical SMILES for 2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile is CC(C#N)c1csc(Nc2ncc(Br)cc2Oc2ccccc2)n1.
What is the InChIKey of 2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile?
The InChIKey is PBDXJZJCYQYFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c1-11(8-19)14-10-24-17(21-14)22-16-15(7-12(18)9-20-16)23-13-5-3-2-4-6-13/h2-7,9-11H,1H3,(H,20,21,22).
What are the key properties of 2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile?
2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile has a molecular weight of 401.29 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-3-phenoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanenitrile is sourced from PubChem (CID 154484909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).