6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide

C20H19ClFN3O3 — CID 58760516

IUPAC6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(C)noc3c2F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O3/c1-10-3-6-16(15(21)7-10)23-18-14(20(26)25-27-9-12-4-5-12)8-13-11(2)24-28-19(13)17(18)22/h3,6-8,12,23H,4-5,9H2,1-2H3,(H,25,26)
InChIKeyRPOXWJIMCYAARN-UHFFFAOYSA-N
MW403.84 g/mol
LogP5.05
Rot. Bonds6

About 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide

6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide (PubChem CID 58760516) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide
PubChem CID58760516
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(C)noc3c2F)c(Cl)c1
InChIInChI=1S/C20H19ClFN3O3/c1-10-3-6-16(15(21)7-10)23-18-14(20(26)25-27-9-12-4-5-12)8-13-11(2)24-28-19(13)17(18)22/h3,6-8,12,23H,4-5,9H2,1-2H3,(H,25,26)
InChIKeyRPOXWJIMCYAARN-UHFFFAOYSA-N
XLogP5.05
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.84
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
CID 142808181
CID 142808181
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
2-(2-chloro-4-methylanilino)-3,4-difluoro-N-(fluoromethoxy)benzamide
CID 143074005
N-(cyclopropylmethoxy)-7-(2,4-dichloroanilino)-8-fluoroimidazo[1,2-a]pyridine-6-carboxamide
CID 89353136
[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 59469157
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide
CID 87966723
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 89127377
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-1-prop-2-enylbenzimidazole-5-carboxamide
CID 58890640

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide (CID 58760516) is 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide is Cc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(C)noc3c2F)c(Cl)c1.
What is the InChIKey of 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
The InChIKey is RPOXWJIMCYAARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-10-3-6-16(15(21)7-10)23-18-14(20(26)25-27-9-12-4-5-12)8-13-11(2)24-28-19(13)17(18)22/h3,6-8,12,23H,4-5,9H2,1-2H3,(H,25,26).
What are the key properties of 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide?
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide has a molecular weight of 403.84 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 58760516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).