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

C18H27N3O4S — CID 122024043

IUPAC4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCN(Cc1ccc(C)s1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H27N3O4S/c1-12-3-8-16(26-12)11-21(10-9-19-13(2)22)18(25)20-15-6-4-14(5-7-15)17(23)24/h3,8,14-15H,4-7,9-11H2,1-2H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyWBNRCDYSYAJGGJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.35
Rot. Bonds7

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

4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024043) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024043
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCN(Cc1ccc(C)s1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H27N3O4S/c1-12-3-8-16(26-12)11-21(10-9-19-13(2)22)18(25)20-15-6-4-14(5-7-15)17(23)24/h3,8,14-15H,4-7,9-11H2,1-2H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyWBNRCDYSYAJGGJ-UHFFFAOYSA-N
XLogP2.35
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024864
4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024097
4-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673186
1-(2-methoxyethyl)-3-[(3R)-1-methylpiperidin-3-yl]-1-[(5-methylthiophen-2-yl)methyl]urea
CID 125436200
4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023696
4-(3-acetamidopropanoylamino)cyclohexane-1-carboxylic acid
CID 60808705
4-[[(5-methylthiophen-2-yl)methylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529294
4-[[butyl-[(2-chlorophenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024885
4-[[(4-cyanophenyl)methyl-propylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025120
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium
CID 8911506
4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61199226
4-[[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023607

Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122024043) is 4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid is CC(=O)NCCN(Cc1ccc(C)s1)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is WBNRCDYSYAJGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-12-3-8-16(26-12)11-21(10-9-19-13(2)22)18(25)20-15-6-4-14(5-7-15)17(23)24/h3,8,14-15H,4-7,9-11H2,1-2H3,(H,19,22)(H,20,25)(H,23,24).
What are the key properties of 4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 381.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).