N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline

C23H22N4O3 — CID 16722641

IUPACN-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCOc1cc(NCC2CC2)ccc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1
InChIInChI=1S/C23H22N4O3/c1-14-20(21(27-30-14)16-6-4-3-5-7-16)23-26-25-22(29-23)18-11-10-17(12-19(18)28-2)24-13-15-8-9-15/h3-7,10-12,15,24H,8-9,13H2,1-2H3
InChIKeyYZBOTBRDZRGGOG-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.20
Rot. Bonds7

About N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline

N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 16722641) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline
PubChem CID16722641
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCOc1cc(NCC2CC2)ccc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1
InChIInChI=1S/C23H22N4O3/c1-14-20(21(27-30-14)16-6-4-3-5-7-16)23-26-25-22(29-23)18-11-10-17(12-19(18)28-2)24-13-15-8-9-15/h3-7,10-12,15,24H,8-9,13H2,1-2H3
InChIKeyYZBOTBRDZRGGOG-UHFFFAOYSA-N
XLogP5.20
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline (CID 16722641) is N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline is COc1cc(NCC2CC2)ccc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1.
What is the InChIKey of N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is YZBOTBRDZRGGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-20(21(27-30-14)16-6-4-3-5-7-16)23-26-25-22(29-23)18-11-10-17(12-19(18)28-2)24-13-15-8-9-15/h3-7,10-12,15,24H,8-9,13H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline?
N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 402.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 16722641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).