1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one

C21H19ClN4O2S — CID 158244972

IUPAC1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
SMILESCc1nc2c(C(C)C)c(CC(=O)Cc3ccc(-c4nnco4)c(Cl)c3)cnc2s1
InChIInChI=1S/C21H19ClN4O2S/c1-11(2)18-14(9-23-21-19(18)25-12(3)29-21)8-15(27)6-13-4-5-16(17(22)7-13)20-26-24-10-28-20/h4-5,7,9-11H,6,8H2,1-3H3
InChIKeyGFZVIEOHGYZUIE-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.18
Rot. Bonds6

About 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one

1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one (PubChem CID 158244972) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
PubChem CID158244972
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
SMILESCc1nc2c(C(C)C)c(CC(=O)Cc3ccc(-c4nnco4)c(Cl)c3)cnc2s1
InChIInChI=1S/C21H19ClN4O2S/c1-11(2)18-14(9-23-21-19(18)25-12(3)29-21)8-15(27)6-13-4-5-16(17(22)7-13)20-26-24-10-28-20/h4-5,7,9-11H,6,8H2,1-3H3
InChIKeyGFZVIEOHGYZUIE-UHFFFAOYSA-N
XLogP5.18
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
The IUPAC name of 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one (CID 158244972) is 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one.
What is the SMILES notation for 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
The canonical SMILES for 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one is Cc1nc2c(C(C)C)c(CC(=O)Cc3ccc(-c4nnco4)c(Cl)c3)cnc2s1.
What is the InChIKey of 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
The InChIKey is GFZVIEOHGYZUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-11(2)18-14(9-23-21-19(18)25-12(3)29-21)8-15(27)6-13-4-5-16(17(22)7-13)20-26-24-10-28-20/h4-5,7,9-11H,6,8H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one?
1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one has a molecular weight of 426.93 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one is sourced from PubChem (CID 158244972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).