2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid

C28H29N3O5 — CID 24865593

IUPAC2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid
SMILESCC1CCC(C(=O)N(c2oc(-c3ccc(-c4nc5ncccc5o4)cc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H29N3O5/c1-16(2)31(26(32)20-8-6-17(3)7-9-20)27-21(28(33)34)15-23(36-27)18-10-12-19(13-11-18)25-30-24-22(35-25)5-4-14-29-24/h4-5,10-17,20H,6-9H2,1-3H3,(H,33,34)
InChIKeyQPAKPYNWWHDQTL-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.42
Rot. Bonds6

About 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid

2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid (PubChem CID 24865593) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid
PubChem CID24865593
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid
SMILESCC1CCC(C(=O)N(c2oc(-c3ccc(-c4nc5ncccc5o4)cc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H29N3O5/c1-16(2)31(26(32)20-8-6-17(3)7-9-20)27-21(28(33)34)15-23(36-27)18-10-12-19(13-11-18)25-30-24-22(35-25)5-4-14-29-24/h4-5,10-17,20H,6-9H2,1-3H3,(H,33,34)
InChIKeyQPAKPYNWWHDQTL-UHFFFAOYSA-N
XLogP6.42
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid with MolForge

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Related Compounds

1-(4-furo[3,2-c]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69433259
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid
CID 69434938
1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198434
ethane;2-phenyl-[1,3]oxazolo[4,5-b]pyridine
CID 91297789
2-[4-(furan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine
CID 168526083
5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 11429593
5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 58869749
1-(4-furo[3,2-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198465
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid
CID 72725125
6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid
CID 67473494
N,N-diethyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)cyclohexane-1-carboxamide
CID 134794727
2-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
CID 2993852

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid (CID 24865593) is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid is CC1CCC(C(=O)N(c2oc(-c3ccc(-c4nc5ncccc5o4)cc3)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid?
The InChIKey is QPAKPYNWWHDQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-16(2)31(26(32)20-8-6-17(3)7-9-20)27-21(28(33)34)15-23(36-27)18-10-12-19(13-11-18)25-30-24-22(35-25)5-4-14-29-24/h4-5,10-17,20H,6-9H2,1-3H3,(H,33,34).
What are the key properties of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid?
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid is sourced from PubChem (CID 24865593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).