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

C22H16N4OS2 — CID 509904

IUPACN-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(NCc2cccc3ccccc23)s1)c1cc2ccccc2s1
InChIInChI=1S/C22H16N4OS2/c27-20(19-12-15-7-2-4-11-18(15)28-19)24-22-26-25-21(29-22)23-13-16-9-5-8-14-6-1-3-10-17(14)16/h1-12H,13H2,(H,23,25)(H,24,26,27)
InChIKeyUUOQJWFDUIGPRA-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.77
Rot. Bonds5

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

N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 509904) has the molecular formula C22H16N4OS2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID509904
Molecular FormulaC22H16N4OS2
Molecular Weight416.53 g/mol
Exact Mass416.08
IUPAC NameN-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nnc(NCc2cccc3ccccc23)s1)c1cc2ccccc2s1
InChIInChI=1S/C22H16N4OS2/c27-20(19-12-15-7-2-4-11-18(15)28-19)24-22-26-25-21(29-22)23-13-16-9-5-8-14-6-1-3-10-17(14)16/h1-12H,13H2,(H,23,25)(H,24,26,27)
InChIKeyUUOQJWFDUIGPRA-UHFFFAOYSA-N
XLogP5.77
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 510297
N-(5-amino-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 79513540
N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 509289
N-[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 509754
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 61406615
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
N-[5-[(1S)-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 42578596
N-(2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 27844987
N-[[3-(hydroxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 63311495
N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465
N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610
(1-benzothiophene-2-carbonylamino)urea
CID 57488392

Frequently Asked Questions

What is the IUPAC name of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 509904) is N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(NCc2cccc3ccccc23)s1)c1cc2ccccc2s1.
What is the InChIKey of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is UUOQJWFDUIGPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS2/c27-20(19-12-15-7-2-4-11-18(15)28-19)24-22-26-25-21(29-22)23-13-16-9-5-8-14-6-1-3-10-17(14)16/h1-12H,13H2,(H,23,25)(H,24,26,27).
What are the key properties of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 509904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).