N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide

C27H34N4O4 — CID 127046001

IUPACN-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccc(CCCC(N)=O)cc2)cc1C
InChIInChI=1S/C27H34N4O4/c1-17-13-25(34-4)18(2)12-22(17)15-29-16-24(30-27(33)23-14-19(3)35-31-23)21-10-8-20(9-11-21)6-5-7-26(28)32/h8-14,24,29H,5-7,15-16H2,1-4H3,(H2,28,32)(H,30,33)
InChIKeyKUNCVDHORJUFRT-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.68
Rot. Bonds12

About N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 127046001) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID127046001
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC NameN-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccc(CCCC(N)=O)cc2)cc1C
InChIInChI=1S/C27H34N4O4/c1-17-13-25(34-4)18(2)12-22(17)15-29-16-24(30-27(33)23-14-19(3)35-31-23)21-10-8-20(9-11-21)6-5-7-26(28)32/h8-14,24,29H,5-7,15-16H2,1-4H3,(H2,28,32)(H,30,33)
InChIKeyKUNCVDHORJUFRT-UHFFFAOYSA-N
XLogP3.68
TPSA119.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 127046001) is N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide is COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccc(CCCC(N)=O)cc2)cc1C.
What is the InChIKey of N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is KUNCVDHORJUFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-17-13-25(34-4)18(2)12-22(17)15-29-16-24(30-27(33)23-14-19(3)35-31-23)21-10-8-20(9-11-21)6-5-7-26(28)32/h8-14,24,29H,5-7,15-16H2,1-4H3,(H2,28,32)(H,30,33).
What are the key properties of N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-amino-4-oxobutyl)phenyl]-2-[(4-methoxy-2,5-dimethylphenyl)methylamino]ethyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 127046001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).