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

C27H35N3O3S — CID 155556529

IUPAC4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1csc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)n1
InChIInChI=1S/C27H35N3O3S/c1-16(2)14-30(21-9-7-6-8-10-21)23-12-11-20(13-22(23)29-27-28-17(3)15-34-27)24-18(4)33-19(5)25(24)26(31)32/h11-13,15-16,21H,6-10,14H2,1-5H3,(H,28,29)(H,31,32)
InChIKeyGJKBQIHACPNFBN-UHFFFAOYSA-N
MW481.66 g/mol
LogP7.57
Rot. Bonds8

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

4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 155556529) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID155556529
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1csc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)n1
InChIInChI=1S/C27H35N3O3S/c1-16(2)14-30(21-9-7-6-8-10-21)23-12-11-20(13-22(23)29-27-28-17(3)15-34-27)24-18(4)33-19(5)25(24)26(31)32/h11-13,15-16,21H,6-10,14H2,1-5H3,(H,28,29)(H,31,32)
InChIKeyGJKBQIHACPNFBN-UHFFFAOYSA-N
XLogP7.57
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid (CID 155556529) is 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid is Cc1csc(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-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is GJKBQIHACPNFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-16(2)14-30(21-9-7-6-8-10-21)23-12-11-20(13-22(23)29-27-28-17(3)15-34-27)24-18(4)33-19(5)25(24)26(31)32/h11-13,15-16,21H,6-10,14H2,1-5H3,(H,28,29)(H,31,32).
What are the key properties of 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 481.66 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 155556529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).