4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid

C19H23NO4S — CID 120673186

IUPAC4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CN(Cc2ccco2)C(=O)C2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C19H23NO4S/c1-13-4-9-17(25-13)12-20(11-16-3-2-10-24-16)18(21)14-5-7-15(8-6-14)19(22)23/h2-4,9-10,14-15H,5-8,11-12H2,1H3,(H,22,23)
InChIKeyHIASOPWJLTUEHS-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.07
Rot. Bonds6

About 4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673186) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673186
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CN(Cc2ccco2)C(=O)C2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C19H23NO4S/c1-13-4-9-17(25-13)12-20(11-16-3-2-10-24-16)18(21)14-5-7-15(8-6-14)19(22)23/h2-4,9-10,14-15H,5-8,11-12H2,1H3,(H,22,23)
InChIKeyHIASOPWJLTUEHS-UHFFFAOYSA-N
XLogP4.07
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[cyclopropyl(furan-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782822
3-[cyclopropanecarbonyl(furan-2-ylmethyl)amino]propanoic acid
CID 82323935
N-benzyl-N-(furan-2-ylmethyl)cyclopentanecarboxamide
CID 52894765
N-(furan-2-ylmethyl)-4-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 48866039
N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 60938375
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1059817
N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]-3-(1,2-oxazol-3-yl)propanamide
CID 138034221
cis-(1S,3R)-N-benzyl-3-(dimethylamino)-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 124738294
trans-(1S,2S)-N-benzyl-N-(furan-2-ylmethyl)-2-methylcyclopropane-1-carboxamide
CID 94823542
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
CID 86944481
N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 772640
4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024864

Frequently Asked Questions

What is the IUPAC name of 4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120673186) is 4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(CN(Cc2ccco2)C(=O)C2CCC(C(=O)O)CC2)s1.
What is the InChIKey of 4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is HIASOPWJLTUEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-13-4-9-17(25-13)12-20(11-16-3-2-10-24-16)18(21)14-5-7-15(8-6-14)19(22)23/h2-4,9-10,14-15H,5-8,11-12H2,1H3,(H,22,23).
What are the key properties of 4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 361.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).