3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C24H24N6O2S — CID 56598573

About 3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 56598573) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
• PubChem CID: 56598573
• Molecular Formula: C24H24N6O2S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.17
• IUPAC Name: 3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
• SMILES: C[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1
• InChI: InChI=1S/C24H24N6O2S/c1-15(26-23(32)27-19-8-3-5-16(11-19)13-25)17-6-4-7-18(12-17)22(31)29-24-28-20-9-10-30(2)14-21(20)33-24/h3-8,11-12,15H,9-10,14H2,1-2H3,(H2,26,27,32)(H,28,29,31)/t15-/m1/s1
• InChIKey: UZQZVPFWOZKQQA-OAHLLOKOSA-N
• XLogP: 4.14
• TPSA: 110.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 56598573) is 3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

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

The canonical SMILES for 3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is C[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1.

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

The InChIKey is UZQZVPFWOZKQQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-15(26-23(32)27-19-8-3-5-16(11-19)13-25)17-6-4-7-18(12-17)22(31)29-24-28-20-9-10-30(2)14-21(20)33-24/h3-8,11-12,15H,9-10,14H2,1-2H3,(H2,26,27,32)(H,28,29,31)/t15-/m1/s1.

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

3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 460.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 56598573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).