N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide

C22H21ClN4O2 — CID 110278731

IUPACN-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NC(C)c3nc4ccccc4o3)cc2)c(C)c1Cl
InChIInChI=1S/C22H21ClN4O2/c1-13-20(23)15(3)27(26-13)12-16-8-10-17(11-9-16)21(28)24-14(2)22-25-18-6-4-5-7-19(18)29-22/h4-11,14H,12H2,1-3H3,(H,24,28)
InChIKeyKFMUJYXQYQTSHJ-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.83
Rot. Bonds5

About N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide

N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 110278731) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID110278731
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC NameN-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NC(C)c3nc4ccccc4o3)cc2)c(C)c1Cl
InChIInChI=1S/C22H21ClN4O2/c1-13-20(23)15(3)27(26-13)12-16-8-10-17(11-9-16)21(28)24-14(2)22-25-18-6-4-5-7-19(18)29-22/h4-11,14H,12H2,1-3H3,(H,24,28)
InChIKeyKFMUJYXQYQTSHJ-UHFFFAOYSA-N
XLogP4.83
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19415071
N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-phenylmethoxybenzamide
CID 110278892
N-[1-(1,3-benzoxazol-2-yl)ethyl]pyridine-4-carboxamide
CID 110278958
N-[1-(1,3-benzoxazol-2-yl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 110278714
N-[1-(1,3-benzoxazol-2-yl)ethyl]-1,2,3-trimethylindole-5-carboxamide
CID 110278666
N-[1-(1,3-benzoxazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 110278882
N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 55383344
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082816
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]furan-2-carboxamide
CID 19448493
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19335276
N-[1-(1,3-benzoxazol-2-yl)ethyl]-1-propylpyrazole-3-carboxamide
CID 110278744
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 95094259

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 110278731) is N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2ccc(C(=O)NC(C)c3nc4ccccc4o3)cc2)c(C)c1Cl.
What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is KFMUJYXQYQTSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-13-20(23)15(3)27(26-13)12-16-8-10-17(11-9-16)21(28)24-14(2)22-25-18-6-4-5-7-19(18)29-22/h4-11,14H,12H2,1-3H3,(H,24,28).
What are the key properties of N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 408.89 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 110278731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).