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

C18H13FN4OS2 — CID 509826

IUPACN-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(NCc2ccc(F)cc2)s1)c1cc2ccccc2s1
InChIInChI=1S/C18H13FN4OS2/c19-13-7-5-11(6-8-13)10-20-17-22-23-18(26-17)21-16(24)15-9-12-3-1-2-4-14(12)25-15/h1-9H,10H2,(H,20,22)(H,21,23,24)
InChIKeySPXNJTLVILXKRF-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.76
Rot. Bonds5

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

N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 509826) has the molecular formula C18H13FN4OS2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID509826
Molecular FormulaC18H13FN4OS2
Molecular Weight384.46 g/mol
Exact Mass384.05
IUPAC NameN-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(NCc2ccc(F)cc2)s1)c1cc2ccccc2s1
InChIInChI=1S/C18H13FN4OS2/c19-13-7-5-11(6-8-13)10-20-17-22-23-18(26-17)21-16(24)15-9-12-3-1-2-4-14(12)25-15/h1-9H,10H2,(H,20,22)(H,21,23,24)
InChIKeySPXNJTLVILXKRF-UHFFFAOYSA-N
XLogP4.76
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 509826) is N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(NCc2ccc(F)cc2)s1)c1cc2ccccc2s1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is SPXNJTLVILXKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4OS2/c19-13-7-5-11(6-8-13)10-20-17-22-23-18(26-17)21-16(24)15-9-12-3-1-2-4-14(12)25-15/h1-9H,10H2,(H,20,22)(H,21,23,24).
What are the key properties of N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 509826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).