1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone

C16H22N2O2S — CID 81338934

IUPAC1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NC2CSc3ccccc32)CC1
InChIInChI=1S/C16H22N2O2S/c1-20-10-16(19)18-8-6-12(7-9-18)17-14-11-21-15-5-3-2-4-13(14)15/h2-5,12,14,17H,6-11H2,1H3
InChIKeyGNZRHAGJRXFUSK-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.06
Rot. Bonds4

About 1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone

1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone (PubChem CID 81338934) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone
PubChem CID81338934
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(NC2CSc3ccccc32)CC1
InChIInChI=1S/C16H22N2O2S/c1-20-10-16(19)18-8-6-12(7-9-18)17-14-11-21-15-5-3-2-4-13(14)15/h2-5,12,14,17H,6-11H2,1H3
InChIKeyGNZRHAGJRXFUSK-UHFFFAOYSA-N
XLogP2.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone (CID 81338934) is 1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(NC2CSc3ccccc32)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone?
The InChIKey is GNZRHAGJRXFUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-20-10-16(19)18-8-6-12(7-9-18)17-14-11-21-15-5-3-2-4-13(14)15/h2-5,12,14,17H,6-11H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone?
1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone has a molecular weight of 306.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1-benzothiophen-3-ylamino)piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 81338934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).