3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide

C19H25NO2S — CID 27647896

IUPAC3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
SMILESCC(C)NC(=O)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C19H25NO2S/c1-13(2)20-19(21)18-16(12-23-14-8-4-3-5-9-14)15-10-6-7-11-17(15)22-18/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,20,21)
InChIKeyAGMIPCAAOSTVQA-UHFFFAOYSA-N
MW331.48 g/mol
LogP5.14
Rot. Bonds5

About 3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide (PubChem CID 27647896) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
PubChem CID27647896
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
SMILESCC(C)NC(=O)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C19H25NO2S/c1-13(2)20-19(21)18-16(12-23-14-8-4-3-5-9-14)15-10-6-7-11-17(15)22-18/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,20,21)
InChIKeyAGMIPCAAOSTVQA-UHFFFAOYSA-N
XLogP5.14
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42977927
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 55335238
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 7962711
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 26904913
3-(cyclohexylsulfanylmethyl)-N-[2-(furan-2-carbonylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55549464
3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120599514
3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide
CID 16575217

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide (CID 27647896) is 3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide is CC(C)NC(=O)c1oc2ccccc2c1CSC1CCCCC1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide?
The InChIKey is AGMIPCAAOSTVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-13(2)20-19(21)18-16(12-23-14-8-4-3-5-9-14)15-10-6-7-11-17(15)22-18/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,20,21).
What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide?
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide has a molecular weight of 331.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 27647896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).