N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide

C20H15BrN2O2S — CID 17162877

IUPACN-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
SMILESCCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccs4)cc3)nc2c1
InChIInChI=1S/C20H15BrN2O2S/c1-2-12-10-15(21)18-16(11-12)23-20(25-18)13-5-7-14(8-6-13)22-19(24)17-4-3-9-26-17/h3-11H,2H2,1H3,(H,22,24)
InChIKeyVKTXHSDJDSLJHS-UHFFFAOYSA-N
MW427.32 g/mol
LogP6.13
Rot. Bonds4

About N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide

N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide (PubChem CID 17162877) has the molecular formula C20H15BrN2O2S and a molecular weight of 427.32 g/mol. Its IUPAC name is N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
PubChem CID17162877
Molecular FormulaC20H15BrN2O2S
Molecular Weight427.32 g/mol
Exact Mass426.00
IUPAC NameN-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
SMILESCCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccs4)cc3)nc2c1
InChIInChI=1S/C20H15BrN2O2S/c1-2-12-10-15(21)18-16(11-12)23-20(25-18)13-5-7-14(8-6-13)22-19(24)17-4-3-9-26-17/h3-11H,2H2,1H3,(H,22,24)
InChIKeyVKTXHSDJDSLJHS-UHFFFAOYSA-N
XLogP6.13
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-methoxybenzamide
CID 17162820
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 3013323
N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-butoxybenzamide
CID 17162837
N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 17162933
N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 17162958
N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 3013324
N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophene-2-carboxamide
CID 110725523
7-bromo-2-(4-bromo-3-chlorophenyl)-5-ethyl-1,3-benzoxazole
CID 94675137
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 2279249
N-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
CID 2203267
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]thiophene-2-carboxamide
CID 46267006
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 23989178

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide (CID 17162877) is N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide is CCc1cc(Br)c2oc(-c3ccc(NC(=O)c4cccs4)cc3)nc2c1.
What is the InChIKey of N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is VKTXHSDJDSLJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2S/c1-2-12-10-15(21)18-16(11-12)23-20(25-18)13-5-7-14(8-6-13)22-19(24)17-4-3-9-26-17/h3-11H,2H2,1H3,(H,22,24).
What are the key properties of N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?
N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 427.32 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 17162877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).