2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide

C21H20ClFN4O4 — CID 167014281

IUPAC2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nc(C2C(Cl)=CC=CC2F)oc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H20ClFN4O4/c22-14-2-1-3-15(23)16(14)19-26-17(18(24)28)20(31-19)25-13-6-4-12(5-7-13)21(29)27-8-10-30-11-9-27/h1-7,15-16,25H,8-11H2,(H2,24,28)
InChIKeyNTWACRIOZIHLEH-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.10
Rot. Bonds5

About 2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide

2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide (PubChem CID 167014281) has the molecular formula C21H20ClFN4O4 and a molecular weight of 446.87 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide
PubChem CID167014281
Molecular FormulaC21H20ClFN4O4
Molecular Weight446.87 g/mol
Exact Mass446.12
IUPAC Name2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nc(C2C(Cl)=CC=CC2F)oc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H20ClFN4O4/c22-14-2-1-3-15(23)16(14)19-26-17(18(24)28)20(31-19)25-13-6-4-12(5-7-13)21(29)27-8-10-30-11-9-27/h1-7,15-16,25H,8-11H2,(H2,24,28)
InChIKeyNTWACRIOZIHLEH-UHFFFAOYSA-N
XLogP3.10
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 144857846
2-(2,6-dichlorophenyl)-5-[4-(morpholine-4-carbonyl)anilino]triazole-4-carboxamide
CID 162440388
2-(2-chloro-6-fluorophenyl)-5-[4-(cyclohexylcarbamoyl)anilino]-1,3-oxazole-4-carboxamide;2-(2-chloro-6-fluorophenyl)-5-[4-(piperidine-1-carbonyl)anilino]-1,3-oxazole-4-carboxamide
CID 167560687
[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-3-pyridinyl]piperidin-3-yl]carbamic acid
CID 174813390
5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 118143113
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114692
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
5-[4-(morpholine-4-carbonyl)anilino]-3-piperidin-1-yl-1,2,4-triazine-6-carboxamide;1-prop-1-en-2-ylpiperidine-4-carboxamide
CID 144858006
5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 118114761
N-[1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 118115009
[6-[4-chloro-3-(trifluoromethyl)anilino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 109153498

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide (CID 167014281) is 2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide is NC(=O)c1nc(C2C(Cl)=CC=CC2F)oc1Nc1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is NTWACRIOZIHLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4/c22-14-2-1-3-15(23)16(14)19-26-17(18(24)28)20(31-19)25-13-6-4-12(5-7-13)21(29)27-8-10-30-11-9-27/h1-7,15-16,25H,8-11H2,(H2,24,28).
What are the key properties of 2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide?
2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 446.87 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorocyclohexa-2,4-dien-1-yl)-5-[4-(morpholine-4-carbonyl)anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 167014281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).