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

C26H22N4OS2 — CID 509965

IUPACN-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(NCCC(c2ccccc2)c2ccccc2)s1)c1cc2ccccc2s1
InChIInChI=1S/C26H22N4OS2/c31-24(23-17-20-13-7-8-14-22(20)32-23)28-26-30-29-25(33-26)27-16-15-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,21H,15-16H2,(H,27,29)(H,28,30,31)
InChIKeyWTVRYXZYNLDQBF-UHFFFAOYSA-N
MW470.62 g/mol
LogP6.64
Rot. Bonds8

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

N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 509965) has the molecular formula C26H22N4OS2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID509965
Molecular FormulaC26H22N4OS2
Molecular Weight470.62 g/mol
Exact Mass470.12
IUPAC NameN-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(NCCC(c2ccccc2)c2ccccc2)s1)c1cc2ccccc2s1
InChIInChI=1S/C26H22N4OS2/c31-24(23-17-20-13-7-8-14-22(20)32-23)28-26-30-29-25(33-26)27-16-15-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,21H,15-16H2,(H,27,29)(H,28,30,31)
InChIKeyWTVRYXZYNLDQBF-UHFFFAOYSA-N
XLogP6.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 509965) is N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(NCCC(c2ccccc2)c2ccccc2)s1)c1cc2ccccc2s1.
What is the InChIKey of N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is WTVRYXZYNLDQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS2/c31-24(23-17-20-13-7-8-14-22(20)32-23)28-26-30-29-25(33-26)27-16-15-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,21H,15-16H2,(H,27,29)(H,28,30,31).
What are the key properties of N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 509965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).