N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide

C27H28N6O2S — CID 88561615

About N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide

N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide (PubChem CID 88561615) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide
• PubChem CID: 88561615
• Molecular Formula: C27H28N6O2S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide
• SMILES: CN1CCc2nc(NC(=O)c3cccc(C4CCCN(C(=O)Nc5ccc(C#N)cc5)C4)c3)sc2C1
• InChI: InChI=1S/C27H28N6O2S/c1-32-13-11-23-24(17-32)36-26(30-23)31-25(34)20-5-2-4-19(14-20)21-6-3-12-33(16-21)27(35)29-22-9-7-18(15-28)8-10-22/h2,4-5,7-10,14,21H,3,6,11-13,16-17H2,1H3,(H,29,35)(H,30,31,34)
• InChIKey: WUFWIJOLBLVEPE-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 101.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide?

The IUPAC name of N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide (CID 88561615) is N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide.

What is the SMILES notation for N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide?

The canonical SMILES for N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide is CN1CCc2nc(NC(=O)c3cccc(C4CCCN(C(=O)Nc5ccc(C#N)cc5)C4)c3)sc2C1.

What is the InChIKey of N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide?

The InChIKey is WUFWIJOLBLVEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-32-13-11-23-24(17-32)36-26(30-23)31-25(34)20-5-2-4-19(14-20)21-6-3-12-33(16-21)27(35)29-22-9-7-18(15-28)8-10-22/h2,4-5,7-10,14,21H,3,6,11-13,16-17H2,1H3,(H,29,35)(H,30,31,34).

What are the key properties of N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide?

N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyanophenyl)-3-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 88561615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).