N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide

C21H22N2O3S — CID 5176146

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide
SMILESCc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C2CCCCC2)c1C#N
InChIInChI=1S/C21H22N2O3S/c1-13-16(11-22)21(23-20(24)15-5-3-2-4-6-15)27-19(13)10-14-7-8-17-18(9-14)26-12-25-17/h7-9,15H,2-6,10,12H2,1H3,(H,23,24)
InChIKeyGOYQMMTXSLCTBY-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.77
Rot. Bonds4

About N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide (PubChem CID 5176146) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide
PubChem CID5176146
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide
SMILESCc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C2CCCCC2)c1C#N
InChIInChI=1S/C21H22N2O3S/c1-13-16(11-22)21(23-20(24)15-5-3-2-4-6-15)27-19(13)10-14-7-8-17-18(9-14)26-12-25-17/h7-9,15H,2-6,10,12H2,1H3,(H,23,24)
InChIKeyGOYQMMTXSLCTBY-UHFFFAOYSA-N
XLogP4.77
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide (CID 5176146) is N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide is Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)C2CCCCC2)c1C#N.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide?
The InChIKey is GOYQMMTXSLCTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-16(11-22)21(23-20(24)15-5-3-2-4-6-15)27-19(13)10-14-7-8-17-18(9-14)26-12-25-17/h7-9,15H,2-6,10,12H2,1H3,(H,23,24).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide has a molecular weight of 382.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 5176146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).