5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide

C18H19NO3S — CID 29365310

IUPAC5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)s1
InChIInChI=1S/C18H19NO3S/c1-12-5-8-16(23-12)17(20)19-13-6-7-14-15(11-13)22-18(21-14)9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyVCHDYCVNDWJYAG-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.74
Rot. Bonds2

About 5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide

5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide (PubChem CID 29365310) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
PubChem CID29365310
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)s1
InChIInChI=1S/C18H19NO3S/c1-12-5-8-16(23-12)17(20)19-13-6-7-14-15(11-13)22-18(21-14)9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyVCHDYCVNDWJYAG-UHFFFAOYSA-N
XLogP4.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide (CID 29365310) is 5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide is Cc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)s1.
What is the InChIKey of 5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide?
The InChIKey is VCHDYCVNDWJYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-5-8-16(23-12)17(20)19-13-6-7-14-15(11-13)22-18(21-14)9-3-2-4-10-18/h5-8,11H,2-4,9-10H2,1H3,(H,19,20).
What are the key properties of 5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide?
5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide has a molecular weight of 329.42 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide is sourced from PubChem (CID 29365310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).