4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide

C21H22FN3OS — CID 45269058

IUPAC4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
SMILESCc1c(CC2CCN(C(=O)Nc3cccnc3)CC2)sc2ccc(F)cc12
InChIInChI=1S/C21H22FN3OS/c1-14-18-12-16(22)4-5-19(18)27-20(14)11-15-6-9-25(10-7-15)21(26)24-17-3-2-8-23-13-17/h2-5,8,12-13,15H,6-7,9-11H2,1H3,(H,24,26)
InChIKeyFNQVXDDQGZJTHQ-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.23
Rot. Bonds3

About 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide

4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide (PubChem CID 45269058) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
PubChem CID45269058
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
SMILESCc1c(CC2CCN(C(=O)Nc3cccnc3)CC2)sc2ccc(F)cc12
InChIInChI=1S/C21H22FN3OS/c1-14-18-12-16(22)4-5-19(18)27-20(14)11-15-6-9-25(10-7-15)21(26)24-17-3-2-8-23-13-17/h2-5,8,12-13,15H,6-7,9-11H2,1H3,(H,24,26)
InChIKeyFNQVXDDQGZJTHQ-UHFFFAOYSA-N
XLogP5.23
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide (CID 45269058) is 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide is Cc1c(CC2CCN(C(=O)Nc3cccnc3)CC2)sc2ccc(F)cc12.
What is the InChIKey of 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide?
The InChIKey is FNQVXDDQGZJTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-14-18-12-16(22)4-5-19(18)27-20(14)11-15-6-9-25(10-7-15)21(26)24-17-3-2-8-23-13-17/h2-5,8,12-13,15H,6-7,9-11H2,1H3,(H,24,26).
What are the key properties of 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide?
4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 45269058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).