N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

C21H24Cl2N4O5 — CID 3210829

IUPACN'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C21H24Cl2N4O5/c1-13-9-18(26-32-13)25-19(28)6-7-21(30)27(14-4-5-16(22)17(23)10-14)12-20(29)24-11-15-3-2-8-31-15/h4-5,9-10,15H,2-3,6-8,11-12H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyOIRXIWUBWUEXGP-UHFFFAOYSA-N
MW483.35 g/mol
LogP3.34
Rot. Bonds9

About N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (PubChem CID 3210829) has the molecular formula C21H24Cl2N4O5 and a molecular weight of 483.35 g/mol. Its IUPAC name is N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
PubChem CID3210829
Molecular FormulaC21H24Cl2N4O5
Molecular Weight483.35 g/mol
Exact Mass482.11
IUPAC NameN'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C21H24Cl2N4O5/c1-13-9-18(26-32-13)25-19(28)6-7-21(30)27(14-4-5-16(22)17(23)10-14)12-20(29)24-11-15-3-2-8-31-15/h4-5,9-10,15H,2-3,6-8,11-12H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyOIRXIWUBWUEXGP-UHFFFAOYSA-N
XLogP3.34
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
CID 3210834
N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2R)-oxolan-2-yl]methyl]-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 7397522
N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
CID 45076441
N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 7219521
N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 93488921
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
N'-(5-methyl-1,2-oxazol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41452901
N'-(1,3-benzodioxol-5-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 645788
3-(3,4-dichloro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113146467
2-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113171488
2-[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 60504402
2-(3,4-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2419982

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The IUPAC name of N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (CID 3210829) is N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.
What is the SMILES notation for N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The canonical SMILES for N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The InChIKey is OIRXIWUBWUEXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O5/c1-13-9-18(26-32-13)25-19(28)6-7-21(30)27(14-4-5-16(22)17(23)10-14)12-20(29)24-11-15-3-2-8-31-15/h4-5,9-10,15H,2-3,6-8,11-12H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide has a molecular weight of 483.35 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is sourced from PubChem (CID 3210829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).