N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide

C23H22N2O4S — CID 20854922

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)c(N2CCOCC2)s1
InChIInChI=1S/C23H22N2O4S/c26-22(24-14-16-6-7-19-20(12-16)29-15-28-19)21-13-18(17-4-2-1-3-5-17)23(30-21)25-8-10-27-11-9-25/h1-7,12-13H,8-11,14-15H2,(H,24,26)
InChIKeyWJOJXJKDLWAESV-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.91
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide (PubChem CID 20854922) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
PubChem CID20854922
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)c(N2CCOCC2)s1
InChIInChI=1S/C23H22N2O4S/c26-22(24-14-16-6-7-19-20(12-16)29-15-28-19)21-13-18(17-4-2-1-3-5-17)23(30-21)25-8-10-27-11-9-25/h1-7,12-13H,8-11,14-15H2,(H,24,26)
InChIKeyWJOJXJKDLWAESV-UHFFFAOYSA-N
XLogP3.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide (CID 20854922) is N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)c(N2CCOCC2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?
The InChIKey is WJOJXJKDLWAESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-22(24-14-16-6-7-19-20(12-16)29-15-28-19)21-13-18(17-4-2-1-3-5-17)23(30-21)25-8-10-27-11-9-25/h1-7,12-13H,8-11,14-15H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide is sourced from PubChem (CID 20854922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).