2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide

C24H25ClFN3O4S — CID 143402972

About 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 143402972) has the molecular formula C24H25ClFN3O4S and a molecular weight of 506.00 g/mol. Its IUPAC name is 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 143402972
• Molecular Formula: C24H25ClFN3O4S
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.12
• IUPAC Name: 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: CN(C)C(=O)C(=O)c1csc2c1N=C(C(=O)N1CCC(O)(Cc3ccc(F)cc3)CC1)C(Cl)C2
• InChI: InChI=1S/C24H25ClFN3O4S/c1-28(2)23(32)21(30)16-13-34-18-11-17(25)20(27-19(16)18)22(31)29-9-7-24(33,8-10-29)12-14-3-5-15(26)6-4-14/h3-6,13,17,33H,7-12H2,1-2H3
• InChIKey: VCHHCIKCIJIVLU-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 90.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 143402972) is 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)c1csc2c1N=C(C(=O)N1CCC(O)(Cc3ccc(F)cc3)CC1)C(Cl)C2.

What is the InChIKey of 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is VCHHCIKCIJIVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O4S/c1-28(2)23(32)21(30)16-13-34-18-11-17(25)20(27-19(16)18)22(31)29-9-7-24(33,8-10-29)12-14-3-5-15(26)6-4-14/h3-6,13,17,33H,7-12H2,1-2H3.

What are the key properties of 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?

2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 506.00 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]-6,7-dihydrothieno[3,2-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 143402972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).