3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid

C27H35N3O6S — CID 68835480

IUPAC3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NCC3CCN(C(=O)NC4CCCCC4)CC3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C27H35N3O6S/c1-17-23(36-16-22(31)32)25(26(33)34)37-24(17)19-6-5-9-21(14-19)28-15-18-10-12-30(13-11-18)27(35)29-20-7-3-2-4-8-20/h5-6,9,14,18,20,28H,2-4,7-8,10-13,15-16H2,1H3,(H,29,35)(H,31,32)(H,33,34)
InChIKeyFKYQNVOISMZNLW-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.05
Rot. Bonds9

About 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid

3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 68835480) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
PubChem CID68835480
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Name3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NCC3CCN(C(=O)NC4CCCCC4)CC3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C27H35N3O6S/c1-17-23(36-16-22(31)32)25(26(33)34)37-24(17)19-6-5-9-21(14-19)28-15-18-10-12-30(13-11-18)27(35)29-20-7-3-2-4-8-20/h5-6,9,14,18,20,28H,2-4,7-8,10-13,15-16H2,1H3,(H,29,35)(H,31,32)(H,33,34)
InChIKeyFKYQNVOISMZNLW-UHFFFAOYSA-N
XLogP5.05
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid with MolForge

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Related Compounds

3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68835025
3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833878
4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68836297
3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid
CID 68833990
3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 68835271
3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833726
3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid
CID 68834601
3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835039
5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68837520
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid
CID 68837687
3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(thiophen-3-ylcarbamoyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835661

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid (CID 68835480) is 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cccc(NCC3CCN(C(=O)NC4CCCCC4)CC3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is FKYQNVOISMZNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-17-23(36-16-22(31)32)25(26(33)34)37-24(17)19-6-5-9-21(14-19)28-15-18-10-12-30(13-11-18)27(35)29-20-7-3-2-4-8-20/h5-6,9,14,18,20,28H,2-4,7-8,10-13,15-16H2,1H3,(H,29,35)(H,31,32)(H,33,34).
What are the key properties of 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 529.66 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68835480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).