3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C24H23N7OS — CID 87929870

About 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 87929870) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
• PubChem CID: 87929870
• Molecular Formula: C24H23N7OS
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.17
• IUPAC Name: 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
• SMILES: CN1CCc2nc(NC(=O)c3cccc(Cn4cc(C5C=CC(C#N)=CC5)nn4)c3)sc2C1
• InChI: InChI=1S/C24H23N7OS/c1-30-10-9-20-22(15-30)33-24(26-20)27-23(32)19-4-2-3-17(11-19)13-31-14-21(28-29-31)18-7-5-16(12-25)6-8-18/h2-7,11,14,18H,8-10,13,15H2,1H3,(H,26,27,32)
• InChIKey: UVHHHULJKPSYPO-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 99.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The IUPAC name of 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 87929870) is 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

What is the SMILES notation for 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The canonical SMILES for 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is CN1CCc2nc(NC(=O)c3cccc(Cn4cc(C5C=CC(C#N)=CC5)nn4)c3)sc2C1.

What is the InChIKey of 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The InChIKey is UVHHHULJKPSYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS/c1-30-10-9-20-22(15-30)33-24(26-20)27-23(32)19-4-2-3-17(11-19)13-31-14-21(28-29-31)18-7-5-16(12-25)6-8-18/h2-7,11,14,18H,8-10,13,15H2,1H3,(H,26,27,32).

What are the key properties of 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 457.56 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-cyanocyclohexa-2,4-dien-1-yl)triazol-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 87929870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).