N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide

C25H29ClN4O4 — CID 55427122

IUPACN-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C
InChIInChI=1S/C25H29ClN4O4/c1-4-33-21-13-8-6-11-19(21)24(32)27-15-9-14-23(31)30(17(2)3)16-22-28-29-25(34-22)18-10-5-7-12-20(18)26/h5-8,10-13,17H,4,9,14-16H2,1-3H3,(H,27,32)
InChIKeyHBUQGRIFXBKQJM-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.74
Rot. Bonds11

About N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide

N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide (PubChem CID 55427122) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide
PubChem CID55427122
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC NameN-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C
InChIInChI=1S/C25H29ClN4O4/c1-4-33-21-13-8-6-11-19(21)24(32)27-15-9-14-23(31)30(17(2)3)16-22-28-29-25(34-22)18-10-5-7-12-20(18)26/h5-8,10-13,17H,4,9,14-16H2,1-3H3,(H,27,32)
InChIKeyHBUQGRIFXBKQJM-UHFFFAOYSA-N
XLogP4.74
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(4-fluorophenoxy)-N-propan-2-ylbutanamide
CID 78843426
4-(4-chloro-3-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylbutanamide
CID 112794817
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenoxy)-N-propan-2-ylacetamide
CID 55332629
2-(4-chloro-2-methylphenoxy)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-ylacetamide
CID 112794827
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
CID 55666910
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2-phenoxyethoxy)-N-propan-2-ylacetamide
CID 55758153
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-methylphenyl)-N-propan-2-ylacetamide
CID 16563213
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(6-chloro-3-pyridinyl)-N-propan-2-ylacetamide
CID 86933441
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55758034
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylacetamide
CID 8557942
3-acetamido-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 55332563
2-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methylsulfonyl-N-propan-2-ylbenzamide
CID 55332799

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide?
The IUPAC name of N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide (CID 55427122) is N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NCCCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C(C)C.
What is the InChIKey of N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide?
The InChIKey is HBUQGRIFXBKQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-4-33-21-13-8-6-11-19(21)24(32)27-15-9-14-23(31)30(17(2)3)16-22-28-29-25(34-22)18-10-5-7-12-20(18)26/h5-8,10-13,17H,4,9,14-16H2,1-3H3,(H,27,32).
What are the key properties of N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide?
N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide has a molecular weight of 484.98 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propan-2-ylamino]-4-oxobutyl]-2-ethoxybenzamide is sourced from PubChem (CID 55427122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).