5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile

C23H16N6S2 — CID 167429979

About 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile

5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile (PubChem CID 167429979) has the molecular formula C23H16N6S2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile
• PubChem CID: 167429979
• Molecular Formula: C23H16N6S2
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.09
• IUPAC Name: 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile
• SMILES: N#Cc1ccc(-c2ncc(CCN)cn2)c(Sc2sc(-c3ccccc3)nc2C#N)c1
• InChI: InChI=1S/C23H16N6S2/c24-9-8-16-13-27-21(28-14-16)18-7-6-15(11-25)10-20(18)30-23-19(12-26)29-22(31-23)17-4-2-1-3-5-17/h1-7,10,13-14H,8-9,24H2
• InChIKey: VZQOTNJSJLRSDQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile?

The IUPAC name of 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile (CID 167429979) is 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile.

What is the SMILES notation for 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile?

The canonical SMILES for 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile is N#Cc1ccc(-c2ncc(CCN)cn2)c(Sc2sc(-c3ccccc3)nc2C#N)c1.

What is the InChIKey of 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile?

The InChIKey is VZQOTNJSJLRSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6S2/c24-9-8-16-13-27-21(28-14-16)18-7-6-15(11-25)10-20(18)30-23-19(12-26)29-22(31-23)17-4-2-1-3-5-17/h1-7,10,13-14H,8-9,24H2.

What are the key properties of 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile?

5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile has a molecular weight of 440.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 167429979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).