3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid

C27H30N2O2S2 — CID 70355941

IUPAC3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4ccc(-c5cscn5)cc4)sc3C(=O)O)CCN(C)C2)CC1
InChIInChI=1S/C27H30N2O2S2/c1-17-3-5-18(6-4-17)23-14-29(2)12-11-21(23)22-13-25(33-26(22)27(30)31)20-9-7-19(8-10-20)24-15-32-16-28-24/h7-10,13,15-18H,3-6,11-12,14H2,1-2H3,(H,30,31)
InChIKeyAXUPUOMZMUMEGB-UHFFFAOYSA-N
MW478.68 g/mol
LogP7.15
Rot. Bonds5

About 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid

3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid (PubChem CID 70355941) has the molecular formula C27H30N2O2S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid
PubChem CID70355941
Molecular FormulaC27H30N2O2S2
Molecular Weight478.68 g/mol
Exact Mass478.17
IUPAC Name3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4ccc(-c5cscn5)cc4)sc3C(=O)O)CCN(C)C2)CC1
InChIInChI=1S/C27H30N2O2S2/c1-17-3-5-18(6-4-17)23-14-29(2)12-11-21(23)22-13-25(33-26(22)27(30)31)20-9-7-19(8-10-20)24-15-32-16-28-24/h7-10,13,15-18H,3-6,11-12,14H2,1-2H3,(H,30,31)
InChIKeyAXUPUOMZMUMEGB-UHFFFAOYSA-N
XLogP7.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 57406816
5-(4-aminophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 57407199
5-(4-amino-3-cyanophenyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 130466129
5-(4-aminophenyl)-3-(5-cyclohexyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl)thiophene-2-carboxylic acid
CID 123536208
5-[4-[(1E,3E)-4-ethenylsulfanyl-3-methylbuta-1,3-dienyl]phenyl]-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 88544626
3-[5-(4-methylcyclohexyl)-1-(1-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 154437836
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(4-pyrazolo[4,3-b]pyridin-2-ylphenyl)thiophene-2-carboxamide
CID 67991090
3-[5-(4-methylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
CID 67991038
5-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylic acid
CID 67976103
3-[1-ethyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 67991112
methyl 5-methyl-3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-carboxylate
CID 130466128
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[2-(1-phenylcyclopropyl)ethynyl]thiophene-2-carboxylic acid
CID 57406815

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid (CID 70355941) is 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(-c4ccc(-c5cscn5)cc4)sc3C(=O)O)CCN(C)C2)CC1.
What is the InChIKey of 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is AXUPUOMZMUMEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S2/c1-17-3-5-18(6-4-17)23-14-29(2)12-11-21(23)22-13-25(33-26(22)27(30)31)20-9-7-19(8-10-20)24-15-32-16-28-24/h7-10,13,15-18H,3-6,11-12,14H2,1-2H3,(H,30,31).
What are the key properties of 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid?
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 478.68 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70355941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).