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

C15H22N2O3S — CID 122024864

IUPAC4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CN(C)C(=O)NC2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C15H22N2O3S/c1-10-3-8-13(21-10)9-17(2)15(20)16-12-6-4-11(5-7-12)14(18)19/h3,8,11-12H,4-7,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyGGGPEJXCMHYCOB-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.84
Rot. Bonds4

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

4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024864) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024864
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CN(C)C(=O)NC2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C15H22N2O3S/c1-10-3-8-13(21-10)9-17(2)15(20)16-12-6-4-11(5-7-12)14(18)19/h3,8,11-12H,4-7,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyGGGPEJXCMHYCOB-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[[2-acetamidoethyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024043
3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea
CID 95328081
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
cis-(1R,3S)-3-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319397
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025091
4-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025212
4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023644
4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024270
cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319508
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63700992
3-cyclopropyl-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 47127701

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122024864) is 4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(CN(C)C(=O)NC2CCC(C(=O)O)CC2)s1.
What is the InChIKey of 4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GGGPEJXCMHYCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-3-8-13(21-10)9-17(2)15(20)16-12-6-4-11(5-7-12)14(18)19/h3,8,11-12H,4-7,9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).