1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

C19H21N5O3 — CID 72887338

IUPAC1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
SMILESCc1noc(-c2ccc(NC(=O)N(C)Cc3noc4c3CCCC4)cc2)n1
InChIInChI=1S/C19H21N5O3/c1-12-20-18(27-22-12)13-7-9-14(10-8-13)21-19(25)24(2)11-16-15-5-3-4-6-17(15)26-23-16/h7-10H,3-6,11H2,1-2H3,(H,21,25)
InChIKeyYQBQJRFOEBNFHD-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.58
Rot. Bonds4

About 1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea (PubChem CID 72887338) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
PubChem CID72887338
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
SMILESCc1noc(-c2ccc(NC(=O)N(C)Cc3noc4c3CCCC4)cc2)n1
InChIInChI=1S/C19H21N5O3/c1-12-20-18(27-22-12)13-7-9-14(10-8-13)21-19(25)24(2)11-16-15-5-3-4-6-17(15)26-23-16/h7-10H,3-6,11H2,1-2H3,(H,21,25)
InChIKeyYQBQJRFOEBNFHD-UHFFFAOYSA-N
XLogP3.58
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-3-(3-sulfamoylphenyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
CID 72878411
N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 31861070
N-[4-(methylcarbamoylamino)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 134050975
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 110643598
2-bromo-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 50747821
N-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 82468711
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(4-morpholin-4-ylphenyl)benzamide
CID 36867179
2-methoxy-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 110643559
(2R)-N,2-dimethyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 126434473
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylurea
CID 6473072
4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826958
N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 60533242

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea (CID 72887338) is 1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea is Cc1noc(-c2ccc(NC(=O)N(C)Cc3noc4c3CCCC4)cc2)n1.
What is the InChIKey of 1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
The InChIKey is YQBQJRFOEBNFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12-20-18(27-22-12)13-7-9-14(10-8-13)21-19(25)24(2)11-16-15-5-3-4-6-17(15)26-23-16/h7-10H,3-6,11H2,1-2H3,(H,21,25).
What are the key properties of 1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea?
1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea has a molecular weight of 367.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea is sourced from PubChem (CID 72887338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).