N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide

C16H18N2O2S — CID 744662

IUPACN-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide
SMILESCC(=O)N(/C=C1\Sc2ccccc2C1=O)N1CCCCC1
InChIInChI=1S/C16H18N2O2S/c1-12(19)18(17-9-5-2-6-10-17)11-15-16(20)13-7-3-4-8-14(13)21-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3/b15-11-
InChIKeyUIFVRHFJJPRNII-PTNGSMBKSA-N
MW302.40 g/mol
LogP3.07
Rot. Bonds2

About N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide

N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide (PubChem CID 744662) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide
PubChem CID744662
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide
SMILESCC(=O)N(/C=C1\Sc2ccccc2C1=O)N1CCCCC1
InChIInChI=1S/C16H18N2O2S/c1-12(19)18(17-9-5-2-6-10-17)11-15-16(20)13-7-3-4-8-14(13)21-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3/b15-11-
InChIKeyUIFVRHFJJPRNII-PTNGSMBKSA-N
XLogP3.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide?
The IUPAC name of N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide (CID 744662) is N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide.
What is the SMILES notation for N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide?
The canonical SMILES for N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide is CC(=O)N(/C=C1\Sc2ccccc2C1=O)N1CCCCC1.
What is the InChIKey of N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide?
The InChIKey is UIFVRHFJJPRNII-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12(19)18(17-9-5-2-6-10-17)11-15-16(20)13-7-3-4-8-14(13)21-15/h3-4,7-8,11H,2,5-6,9-10H2,1H3/b15-11-.
What are the key properties of N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide?
N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide has a molecular weight of 302.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]-N-piperidin-1-ylacetamide is sourced from PubChem (CID 744662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).