2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide

C25H26FN3O4S — CID 71218035

IUPAC2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1nc2scc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN3O4S/c1-28(2)25(32)21(30)20-14-34-23-18(20)13-19(22(27-23)33-3)24(31)29-10-8-16(9-11-29)12-15-4-6-17(26)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3
InChIKeyMJESXVSRGCMACZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.81
Rot. Bonds6

About 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 71218035) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID71218035
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1nc2scc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN3O4S/c1-28(2)25(32)21(30)20-14-34-23-18(20)13-19(22(27-23)33-3)24(31)29-10-8-16(9-11-29)12-15-4-6-17(26)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3
InChIKeyMJESXVSRGCMACZ-UHFFFAOYSA-N
XLogP3.81
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 71218035) is 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide is COc1nc2scc(C(=O)C(=O)N(C)C)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is MJESXVSRGCMACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-28(2)25(32)21(30)20-14-34-23-18(20)13-19(22(27-23)33-3)24(31)29-10-8-16(9-11-29)12-15-4-6-17(26)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3.
What are the key properties of 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 483.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxythieno[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 71218035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).