N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

C25H20N4OS2 — CID 509877

IUPACN-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1)c1cc2ccccc2s1
InChIInChI=1S/C25H20N4OS2/c30-23(22-15-19-13-7-8-14-21(19)31-22)27-25-29-28-24(32-25)26-16-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15,20H,16H2,(H,26,28)(H,27,29,30)
InChIKeyASWFRJLIVIGTKA-UHFFFAOYSA-N
MW456.60 g/mol
LogP6.25
Rot. Bonds7

About N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 509877) has the molecular formula C25H20N4OS2 and a molecular weight of 456.60 g/mol. Its IUPAC name is N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID509877
Molecular FormulaC25H20N4OS2
Molecular Weight456.60 g/mol
Exact Mass456.11
IUPAC NameN-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1)c1cc2ccccc2s1
InChIInChI=1S/C25H20N4OS2/c30-23(22-15-19-13-7-8-14-21(19)31-22)27-25-29-28-24(32-25)26-16-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15,20H,16H2,(H,26,28)(H,27,29,30)
InChIKeyASWFRJLIVIGTKA-UHFFFAOYSA-N
XLogP6.25
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 509877) is N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1)c1cc2ccccc2s1.
What is the InChIKey of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ASWFRJLIVIGTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS2/c30-23(22-15-19-13-7-8-14-21(19)31-22)27-25-29-28-24(32-25)26-16-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15,20H,16H2,(H,26,28)(H,27,29,30).
What are the key properties of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 456.60 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 509877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).