N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide

C18H23N3O2S — CID 45481572

IUPACN-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
SMILESCC1CCCCN1CCNC(=O)c1noc2c1CCc1sccc1-2
InChIInChI=1S/C18H23N3O2S/c1-12-4-2-3-9-21(12)10-8-19-18(22)16-14-5-6-15-13(7-11-24-15)17(14)23-20-16/h7,11-12H,2-6,8-10H2,1H3,(H,19,22)
InChIKeyRWJVDLIHVQECPX-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.11
Rot. Bonds4

About N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide

N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide (PubChem CID 45481572) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
PubChem CID45481572
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
SMILESCC1CCCCN1CCNC(=O)c1noc2c1CCc1sccc1-2
InChIInChI=1S/C18H23N3O2S/c1-12-4-2-3-9-21(12)10-8-19-18(22)16-14-5-6-15-13(7-11-24-15)17(14)23-20-16/h7,11-12H,2-6,8-10H2,1H3,(H,19,22)
InChIKeyRWJVDLIHVQECPX-UHFFFAOYSA-N
XLogP3.11
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide (CID 45481572) is N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide is CC1CCCCN1CCNC(=O)c1noc2c1CCc1sccc1-2.
What is the InChIKey of N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
The InChIKey is RWJVDLIHVQECPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-4-2-3-9-21(12)10-8-19-18(22)16-14-5-6-15-13(7-11-24-15)17(14)23-20-16/h7,11-12H,2-6,8-10H2,1H3,(H,19,22).
What are the key properties of N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpiperidin-1-yl)ethyl]-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 45481572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).