5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid

C30H27N3O3S — CID 177374140

IUPAC5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2noc(C(C)(C)c3ccc(-c4ccccc4)cc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIInChI=1S/C30H27N3O3S/c1-19-9-10-22(17-25(19)31-18-24-15-16-26(37-24)28(34)35)27-32-29(36-33-27)30(2,3)23-13-11-21(12-14-23)20-7-5-4-6-8-20/h4-17,31H,18H2,1-3H3,(H,34,35)
InChIKeyGACXKJXNKDUKGS-UHFFFAOYSA-N
MW509.63 g/mol
LogP7.41
Rot. Bonds8

About 5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid

5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid (PubChem CID 177374140) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is 5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid
PubChem CID177374140
Molecular FormulaC30H27N3O3S
Molecular Weight509.63 g/mol
Exact Mass509.18
IUPAC Name5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2noc(C(C)(C)c3ccc(-c4ccccc4)cc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIInChI=1S/C30H27N3O3S/c1-19-9-10-22(17-25(19)31-18-24-15-16-26(37-24)28(34)35)27-32-29(36-33-27)30(2,3)23-13-11-21(12-14-23)20-7-5-4-6-8-20/h4-17,31H,18H2,1-3H3,(H,34,35)
InChIKeyGACXKJXNKDUKGS-UHFFFAOYSA-N
XLogP7.41
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid (CID 177374140) is 5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid is Cc1ccc(-c2noc(C(C)(C)c3ccc(-c4ccccc4)cc3)n2)cc1NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
The InChIKey is GACXKJXNKDUKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-19-9-10-22(17-25(19)31-18-24-15-16-26(37-24)28(34)35)27-32-29(36-33-27)30(2,3)23-13-11-21(12-14-23)20-7-5-4-6-8-20/h4-17,31H,18H2,1-3H3,(H,34,35).
What are the key properties of 5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid has a molecular weight of 509.63 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-5-[5-[2-(4-phenylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177374140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).