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

C20H29N3O3S — CID 71459513

IUPACN-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
SMILESCOC1CN(C(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CCCC3)C1
InChIInChI=1S/C20H29N3O3S/c1-26-14-11-23(12-14)20(25)18-15-7-3-4-8-16(15)27-19(18)21-17(24)13-22-9-5-2-6-10-22/h14H,2-13H2,1H3,(H,21,24)
InChIKeyZHDSGHIHVLDCEF-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.52
Rot. Bonds5

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

N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide (PubChem CID 71459513) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
PubChem CID71459513
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide
SMILESCOC1CN(C(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CCCC3)C1
InChIInChI=1S/C20H29N3O3S/c1-26-14-11-23(12-14)20(25)18-15-7-3-4-8-16(15)27-19(18)21-17(24)13-22-9-5-2-6-10-22/h14H,2-13H2,1H3,(H,21,24)
InChIKeyZHDSGHIHVLDCEF-UHFFFAOYSA-N
XLogP2.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide (CID 71459513) is N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide is COC1CN(C(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CCCC3)C1.
What is the InChIKey of N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
The InChIKey is ZHDSGHIHVLDCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-26-14-11-23(12-14)20(25)18-15-7-3-4-8-16(15)27-19(18)21-17(24)13-22-9-5-2-6-10-22/h14H,2-13H2,1H3,(H,21,24).
What are the key properties of N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide?
N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide has a molecular weight of 391.54 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxyazetidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 71459513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).