3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C26H29N5O6S — CID 68837720

IUPAC3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCNC(=O)Nc1ccc(N2CCC(Nc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4C)c3)CC2)nc1
InChIInChI=1S/C26H29N5O6S/c1-15-22(37-14-21(32)33)24(25(34)35)38-23(15)16-4-3-5-18(12-16)29-17-8-10-31(11-9-17)20-7-6-19(13-28-20)30-26(36)27-2/h3-7,12-13,17,29H,8-11,14H2,1-2H3,(H,32,33)(H,34,35)(H2,27,30,36)
InChIKeyJTGVCXIVAGZRSV-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.11
Rot. Bonds9

About 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68837720) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68837720
Molecular FormulaC26H29N5O6S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCNC(=O)Nc1ccc(N2CCC(Nc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4C)c3)CC2)nc1
InChIInChI=1S/C26H29N5O6S/c1-15-22(37-14-21(32)33)24(25(34)35)38-23(15)16-4-3-5-18(12-16)29-17-8-10-31(11-9-17)20-7-6-19(13-28-20)30-26(36)27-2/h3-7,12-13,17,29H,8-11,14H2,1-2H3,(H,32,33)(H,34,35)(H2,27,30,36)
InChIKeyJTGVCXIVAGZRSV-UHFFFAOYSA-N
XLogP4.11
TPSA153.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

3-(carboxymethoxy)-5-[3-[[1-[5-(methanesulfonamido)-2-pyridinyl]piperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68838253
3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012
3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835039
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833282
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid
CID 68832675
3-(carboxymethoxy)-4-methyl-5-[3-[1-(phenylcarbamoyl)piperidin-4-yl]oxyphenyl]thiophene-2-carboxylic acid
CID 68833990
3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833878
3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833726
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid
CID 68835103
3-(carboxymethoxy)-4-chloro-5-[3-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835541
3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835480
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(3-phenoxyphenyl)carbamoyl]piperidin-4-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 68835271

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 68837720) is 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is CNC(=O)Nc1ccc(N2CCC(Nc3cccc(-c4sc(C(=O)O)c(OCC(=O)O)c4C)c3)CC2)nc1.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is JTGVCXIVAGZRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-15-22(37-14-21(32)33)24(25(34)35)38-23(15)16-4-3-5-18(12-16)29-17-8-10-31(11-9-17)20-7-6-19(13-28-20)30-26(36)27-2/h3-7,12-13,17,29H,8-11,14H2,1-2H3,(H,32,33)(H,34,35)(H2,27,30,36).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 539.61 g/mol, XLogP of 4.11, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[5-(methylcarbamoylamino)-2-pyridinyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68837720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).