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

C19H25F2N3O2S — CID 71457619

IUPACN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIInChI=1S/C19H25F2N3O2S/c20-19(21)11-24(12-19)18(26)16-13-6-2-3-7-14(13)27-17(16)22-15(25)10-23-8-4-1-5-9-23/h1-12H2,(H,22,25)
InChIKeyRLOOCWASJIUZMT-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.14
Rot. Bonds4

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

N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide (PubChem CID 71457619) has the molecular formula C19H25F2N3O2S and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
PubChem CID71457619
Molecular FormulaC19H25F2N3O2S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC NameN-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIInChI=1S/C19H25F2N3O2S/c20-19(21)11-24(12-19)18(26)16-13-6-2-3-7-14(13)27-17(16)22-15(25)10-23-8-4-1-5-9-23/h1-12H2,(H,22,25)
InChIKeyRLOOCWASJIUZMT-UHFFFAOYSA-N
XLogP3.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide (CID 71457619) is N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide is O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2.
What is the InChIKey of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
The InChIKey is RLOOCWASJIUZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2S/c20-19(21)11-24(12-19)18(26)16-13-6-2-3-7-14(13)27-17(16)22-15(25)10-23-8-4-1-5-9-23/h1-12H2,(H,22,25).
What are the key properties of N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide has a molecular weight of 397.49 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-difluoroazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 71457619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).