3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide

C21H15ClFN5O3 — CID 25174179

IUPAC3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESNc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIInChI=1S/C21H15ClFN5O3/c22-15-10-13(8-9-16(15)23)27-21(30)26-12-6-4-11(5-7-12)25-20(29)14-2-1-3-17-18(14)19(24)28-31-17/h1-10H,(H2,24,28)(H,25,29)(H2,26,27,30)
InChIKeyWKRPWOWCKCLGBJ-UHFFFAOYSA-N
MW439.83 g/mol
LogP5.10
Rot. Bonds4

About 3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide

3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide (PubChem CID 25174179) has the molecular formula C21H15ClFN5O3 and a molecular weight of 439.83 g/mol. Its IUPAC name is 3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
PubChem CID25174179
Molecular FormulaC21H15ClFN5O3
Molecular Weight439.83 g/mol
Exact Mass439.08
IUPAC Name3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESNc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIInChI=1S/C21H15ClFN5O3/c22-15-10-13(8-9-16(15)23)27-21(30)26-12-6-4-11(5-7-12)25-20(29)14-2-1-3-17-18(14)19(24)28-31-17/h1-10H,(H2,24,28)(H,25,29)(H2,26,27,30)
InChIKeyWKRPWOWCKCLGBJ-UHFFFAOYSA-N
XLogP5.10
TPSA122.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.83
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25176103
3-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25176101
3-amino-2-chloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 112574586
3-amino-N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 70696941
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623
1-[4-(3-amino-2,1-benzoxazol-4-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 69169347
N-(3-chloro-4-fluorophenyl)-2-fluoro-3-methylbenzamide
CID 80719146
1-(3-chloro-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 108893983
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
N-(3-chloro-4-fluorophenyl)-2-iodobenzamide
CID 615783
N-(3-chloro-4-fluorophenyl)-2-fluoro-3-sulfamoylbenzamide
CID 121267983
1-(3-chloro-4-fluorophenyl)-3-(1,2-oxazol-3-yl)urea
CID 6465329

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The IUPAC name of 3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide (CID 25174179) is 3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide is Nc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12.
What is the InChIKey of 3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The InChIKey is WKRPWOWCKCLGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O3/c22-15-10-13(8-9-16(15)23)27-21(30)26-12-6-4-11(5-7-12)25-20(29)14-2-1-3-17-18(14)19(24)28-31-17/h1-10H,(H2,24,28)(H,25,29)(H2,26,27,30).
What are the key properties of 3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide has a molecular weight of 439.83 g/mol, XLogP of 5.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide is sourced from PubChem (CID 25174179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).