N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C23H28N4O6 — CID 650001

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)no1
InChIInChI=1S/C23H28N4O6/c1-15-12-20(26-33-15)25-21(28)8-9-23(30)27(14-22(29)24-16-4-2-3-5-16)17-6-7-18-19(13-17)32-11-10-31-18/h6-7,12-13,16H,2-5,8-11,14H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyDFGRXLCBXZBMEZ-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.56
Rot. Bonds8

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 650001) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID650001
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)no1
InChIInChI=1S/C23H28N4O6/c1-15-12-20(26-33-15)25-21(28)8-9-23(30)27(14-22(29)24-16-4-2-3-5-16)17-6-7-18-19(13-17)32-11-10-31-18/h6-7,12-13,16H,2-5,8-11,14H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyDFGRXLCBXZBMEZ-UHFFFAOYSA-N
XLogP2.56
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide with MolForge

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Related Compounds

N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 649184
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3210776
N'-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbutanediamide
CID 7420004
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylpropanamide
CID 113132978
N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
CID 3210829
N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide
CID 3210845
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dimethoxybenzamide
CID 4141786
2-[[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentylacetamide
CID 3182163
N'-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(4-methylphenyl)butanediamide
CID 40783880
methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
CID 3210834
2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide
CID 98092088
N'-(3-chloro-4-fluorophenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(4-methyl-2-pyridinyl)butanediamide
CID 3208472

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 650001) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is DFGRXLCBXZBMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-15-12-20(26-33-15)25-21(28)8-9-23(30)27(14-22(29)24-16-4-2-3-5-16)17-6-7-18-19(13-17)32-11-10-31-18/h6-7,12-13,16H,2-5,8-11,14H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 456.50 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 650001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).