2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide

C26H28N4O2S2 — CID 23772546

About 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide

2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23772546) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23772546
• Molecular Formula: C26H28N4O2S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.17
• IUPAC Name: 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: CCOc1ccc(-c2csc(NC(=O)C(C)Sc3nc4c(cc3C#N)CCCCCC4)n2)cc1
• InChI: InChI=1S/C26H28N4O2S2/c1-3-32-21-12-10-18(11-13-21)23-16-33-26(29-23)30-24(31)17(2)34-25-20(15-27)14-19-8-6-4-5-7-9-22(19)28-25/h10-14,16-17H,3-9H2,1-2H3,(H,29,30,31)
• InChIKey: KCUQSMIMAUPFAT-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide (CID 23772546) is 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide is CCOc1ccc(-c2csc(NC(=O)C(C)Sc3nc4c(cc3C#N)CCCCCC4)n2)cc1.

What is the InChIKey of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is KCUQSMIMAUPFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-3-32-21-12-10-18(11-13-21)23-16-33-26(29-23)30-24(31)17(2)34-25-20(15-27)14-19-8-6-4-5-7-9-22(19)28-25/h10-14,16-17H,3-9H2,1-2H3,(H,29,30,31).

What are the key properties of 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide?

2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 492.67 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23772546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).