N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide

C27H34N6O2S — CID 53198565

About N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide (PubChem CID 53198565) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide
• PubChem CID: 53198565
• Molecular Formula: C27H34N6O2S
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.25
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide
• SMILES: Cc1nsc2ncc(C(=O)N3CCCC3)c(N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)c12
• InChI: InChI=1S/C27H34N6O2S/c1-18-23-24(22(17-29-26(23)36-30-18)27(35)33-12-4-5-13-33)32-14-10-20(11-15-32)25(34)28-16-19-6-8-21(9-7-19)31(2)3/h6-9,17,20H,4-5,10-16H2,1-3H3,(H,28,34)
• InChIKey: YSVJCQTZELBGBA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide (CID 53198565) is N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide is Cc1nsc2ncc(C(=O)N3CCCC3)c(N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)c12.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide?

The InChIKey is YSVJCQTZELBGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-18-23-24(22(17-29-26(23)36-30-18)27(35)33-12-4-5-13-33)32-14-10-20(11-15-32)25(34)28-16-19-6-8-21(9-7-19)31(2)3/h6-9,17,20H,4-5,10-16H2,1-3H3,(H,28,34).

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide?

N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide has a molecular weight of 506.68 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-1-[3-methyl-5-(pyrrolidine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53198565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).