4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid

C26H34N4O3S — CID 155559057

IUPAC4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1nsc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)n1
InChIInChI=1S/C26H34N4O3S/c1-15(2)14-30(20-9-7-6-8-10-20)22-12-11-19(13-21(22)28-26-27-18(5)29-34-26)23-16(3)33-17(4)24(23)25(31)32/h11-13,15,20H,6-10,14H2,1-5H3,(H,31,32)(H,27,28,29)
InChIKeySEXLHCZYEYYLOG-UHFFFAOYSA-N
MW482.65 g/mol
LogP6.96
Rot. Bonds8

About 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid

4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 155559057) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID155559057
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1nsc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)n1
InChIInChI=1S/C26H34N4O3S/c1-15(2)14-30(20-9-7-6-8-10-20)22-12-11-19(13-21(22)28-26-27-18(5)29-34-26)23-16(3)33-17(4)24(23)25(31)32/h11-13,15,20H,6-10,14H2,1-5H3,(H,31,32)(H,27,28,29)
InChIKeySEXLHCZYEYYLOG-UHFFFAOYSA-N
XLogP6.96
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
CID 155556529
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 126722312
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate
CID 135171943
ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 126722055
4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid
CID 135172275
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide
CID 135171926
2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 135172138
2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid
CID 126722149
2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde
CID 154949350
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate
CID 135171762
4-[4-[cyclohexyl(methyl)amino]-3-[(2-fluorophenyl)carbamoylamino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
CID 155540830

Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid (CID 155559057) is 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid is Cc1nsc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)n1.
What is the InChIKey of 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is SEXLHCZYEYYLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-15(2)14-30(20-9-7-6-8-10-20)22-12-11-19(13-21(22)28-26-27-18(5)29-34-26)23-16(3)33-17(4)24(23)25(31)32/h11-13,15,20H,6-10,14H2,1-5H3,(H,31,32)(H,27,28,29).
What are the key properties of 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 482.65 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 155559057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).