3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

C22H22N4O2S2 — CID 23917412

About 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23917412) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23917412
• Molecular Formula: C22H22N4O2S2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.12
• IUPAC Name: 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: CCCc1ccc(C#N)c(SCCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)n1
• InChI: InChI=1S/C22H22N4O2S2/c1-3-4-17-8-5-16(13-23)21(24-17)29-12-11-20(27)26-22-25-19(14-30-22)15-6-9-18(28-2)10-7-15/h5-10,14H,3-4,11-12H2,1-2H3,(H,25,26,27)
• InChIKey: HEVZYAVQPHKSSJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 23917412) is 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is CCCc1ccc(C#N)c(SCCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)n1.

What is the InChIKey of 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is HEVZYAVQPHKSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-3-4-17-8-5-16(13-23)21(24-17)29-12-11-20(27)26-22-25-19(14-30-22)15-6-9-18(28-2)10-7-15/h5-10,14H,3-4,11-12H2,1-2H3,(H,25,26,27).

What are the key properties of 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide?

3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 438.58 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23917412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).