N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C26H29FN4O5 — CID 3210676

IUPACN'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)no1
InChIInChI=1S/C26H29FN4O5/c1-17-15-22(30-36-17)29-23(32)12-13-24(33)31(16-21-7-4-14-35-21)25(18-8-10-19(27)11-9-18)26(34)28-20-5-2-3-6-20/h4,7-11,14-15,20,25H,2-3,5-6,12-13,16H2,1H3,(H,28,34)(H,29,30,32)
InChIKeyCIYRJEJYIFDGKT-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.26
Rot. Bonds10

About N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3210676) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3210676
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC NameN'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)no1
InChIInChI=1S/C26H29FN4O5/c1-17-15-22(30-36-17)29-23(32)12-13-24(33)31(16-21-7-4-14-35-21)25(18-8-10-19(27)11-9-18)26(34)28-20-5-2-3-6-20/h4,7-11,14-15,20,25H,2-3,5-6,12-13,16H2,1H3,(H,28,34)(H,29,30,32)
InChIKeyCIYRJEJYIFDGKT-UHFFFAOYSA-N
XLogP4.26
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,6R)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-6-(2-furyl)-3-isobutyl-piperazin-2-one
CID 68158489
N-(4-Cyclohexylcarbamoyl-1-methyl-piperidin-4-yl)-N-furan-2-ylmethyl-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 648429
N-(Cyclopentylcarbamoyl-furan-2-yl-methyl)-N-(2,5-dimethyl-phenyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 648446
N-(3-Methoxy-benzyl)-N'-(5-methyl-isoxazol-3-yl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 656341
N-(1-Cyclopentylcarbamoyl-cyclohexyl)-N-furan-2-ylmethyl-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 1083955
N-(1-Cyclopentylcarbamoyl-4-methyl-cyclohexyl)-N-furan-2-ylmethyl-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 1083956
N-(1-Cyclohexylcarbamoyl-3-methyl-cyclohexyl)-N-furan-2-ylmethyl-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3153750
N-(1-Cyclopentylcarbamoyl-2-methyl-cyclohexyl)-N-furan-2-ylmethyl-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3153753
N-(Cyclohexylcarbamoyl-phenyl-methyl)-N-furan-2-ylmethyl-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3206377
N-[Cyclopentylcarbamoyl-(5-methyl-furan-2-yl)-methyl]-N-(3-fluoro-phenyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210678
N-Benzyl-N-[cyclopentylcarbamoyl-(5-methyl-furan-2-yl)-methyl]-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210679
N'-butyl-N'-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3210680

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3210676) is N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C(=O)NC2CCCC2)c2ccc(F)cc2)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is CIYRJEJYIFDGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-17-15-22(30-36-17)29-23(32)12-13-24(33)31(16-21-7-4-14-35-21)25(18-8-10-19(27)11-9-18)26(34)28-20-5-2-3-6-20/h4,7-11,14-15,20,25H,2-3,5-6,12-13,16H2,1H3,(H,28,34)(H,29,30,32).
What are the key properties of N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 496.54 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3210676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).