N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide

C21H29F2N3O2S — CID 71450466

IUPACN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIInChI=1S/C21H29F2N3O2S/c22-21(23)8-12-26(13-9-21)20(28)18-15-6-2-3-7-16(15)29-19(18)24-17(27)14-25-10-4-1-5-11-25/h1-14H2,(H,24,27)
InChIKeyCNBUHFOUAFLYPB-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.92
Rot. Bonds4

About N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide

N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide (PubChem CID 71450466) has the molecular formula C21H29F2N3O2S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
PubChem CID71450466
Molecular FormulaC21H29F2N3O2S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC NameN-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIInChI=1S/C21H29F2N3O2S/c22-21(23)8-12-26(13-9-21)20(28)18-15-6-2-3-7-16(15)29-19(18)24-17(27)14-25-10-4-1-5-11-25/h1-14H2,(H,24,27)
InChIKeyCNBUHFOUAFLYPB-UHFFFAOYSA-N
XLogP3.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide (CID 71450466) is N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide is O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2.
What is the InChIKey of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
The InChIKey is CNBUHFOUAFLYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O2S/c22-21(23)8-12-26(13-9-21)20(28)18-15-6-2-3-7-16(15)29-19(18)24-17(27)14-25-10-4-1-5-11-25/h1-14H2,(H,24,27).
What are the key properties of N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide has a molecular weight of 425.55 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-difluoropiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 71450466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).