3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide

C27H21ClN6OS2 — CID 23889419

About 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide

3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23889419) has the molecular formula C27H21ClN6OS2 and a molecular weight of 545.09 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23889419
• Molecular Formula: C27H21ClN6OS2
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.09
• IUPAC Name: 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: CCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3nc(-c4ccccc4Cl)cs3)c2C#N)cc1
• InChI: InChI=1S/C27H21ClN6OS2/c1-2-16-7-9-17(10-8-16)24-19(13-29)25(31)34-26(20(24)14-30)36-12-11-23(35)33-27-32-22(15-37-27)18-5-3-4-6-21(18)28/h3-10,15H,2,11-12H2,1H3,(H2,31,34)(H,32,33,35)
• InChIKey: QYNVNVKZEZZTIO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 128.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide (CID 23889419) is 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide is CCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3nc(-c4ccccc4Cl)cs3)c2C#N)cc1.

What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is QYNVNVKZEZZTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6OS2/c1-2-16-7-9-17(10-8-16)24-19(13-29)25(31)34-26(20(24)14-30)36-12-11-23(35)33-27-32-22(15-37-27)18-5-3-4-6-21(18)28/h3-10,15H,2,11-12H2,1H3,(H2,31,34)(H,32,33,35).

What are the key properties of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide?

3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 545.09 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23889419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).