2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile

C18H14N6O2S — CID 46941128

IUPAC2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2nn3c(-c4cnc(N)c(C#N)c4)cnc3s2)cc1OC
InChIInChI=1S/C18H14N6O2S/c1-25-14-4-3-10(6-15(14)26-2)17-23-24-13(9-22-18(24)27-17)12-5-11(7-19)16(20)21-8-12/h3-6,8-9H,1-2H3,(H2,20,21)
InChIKeyPZUXOIHEQQTURR-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.99
Rot. Bonds4

About 2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile

2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile (PubChem CID 46941128) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile
PubChem CID46941128
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2nn3c(-c4cnc(N)c(C#N)c4)cnc3s2)cc1OC
InChIInChI=1S/C18H14N6O2S/c1-25-14-4-3-10(6-15(14)26-2)17-23-24-13(9-22-18(24)27-17)12-5-11(7-19)16(20)21-8-12/h3-6,8-9H,1-2H3,(H2,20,21)
InChIKeyPZUXOIHEQQTURR-UHFFFAOYSA-N
XLogP2.99
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile (CID 46941128) is 2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile is COc1ccc(-c2nn3c(-c4cnc(N)c(C#N)c4)cnc3s2)cc1OC.
What is the InChIKey of 2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile?
The InChIKey is PZUXOIHEQQTURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c1-25-14-4-3-10(6-15(14)26-2)17-23-24-13(9-22-18(24)27-17)12-5-11(7-19)16(20)21-8-12/h3-6,8-9H,1-2H3,(H2,20,21).
What are the key properties of 2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile?
2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile has a molecular weight of 378.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 46941128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).