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

C21H16ClN5O3 — CID 25176589

IUPAC3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESNc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c12
InChIInChI=1S/C21H16ClN5O3/c22-12-4-6-14(7-5-12)25-21(29)26-15-10-8-13(9-11-15)24-20(28)16-2-1-3-17-18(16)19(23)27-30-17/h1-11H,(H2,23,27)(H,24,28)(H2,25,26,29)
InChIKeyDSGIFSYRDBJSLD-UHFFFAOYSA-N
MW421.84 g/mol
LogP4.96
Rot. Bonds4

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

3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide (PubChem CID 25176589) has the molecular formula C21H16ClN5O3 and a molecular weight of 421.84 g/mol. Its IUPAC name is 3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
PubChem CID25176589
Molecular FormulaC21H16ClN5O3
Molecular Weight421.84 g/mol
Exact Mass421.09
IUPAC Name3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESNc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c12
InChIInChI=1S/C21H16ClN5O3/c22-12-4-6-14(7-5-12)25-21(29)26-15-10-8-13(9-11-15)24-20(28)16-2-1-3-17-18(16)19(23)27-30-17/h1-11H,(H2,23,27)(H,24,28)(H2,25,26,29)
InChIKeyDSGIFSYRDBJSLD-UHFFFAOYSA-N
XLogP4.96
TPSA122.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The IUPAC name of 3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide (CID 25176589) is 3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide is Nc1noc2cccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c12.
What is the InChIKey of 3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
The InChIKey is DSGIFSYRDBJSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3/c22-12-4-6-14(7-5-12)25-21(29)26-15-10-8-13(9-11-15)24-20(28)16-2-1-3-17-18(16)19(23)27-30-17/h1-11H,(H2,23,27)(H,24,28)(H2,25,26,29).
What are the key properties of 3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide?
3-amino-N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide has a molecular weight of 421.84 g/mol, XLogP of 4.96, 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-[(4-chlorophenyl)carbamoylamino]phenyl]-1,2-benzoxazole-4-carboxamide is sourced from PubChem (CID 25176589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).