2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C20H17N5OS3 — CID 3934046

IUPAC2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCC(Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H17N5OS3/c1-13(28-20-25-24-19(29-20)21-15-10-6-3-7-11-15)17(26)23-18-22-16(12-27-18)14-8-4-2-5-9-14/h2-13H,1H3,(H,21,24)(H,22,23,26)
InChIKeyVIXLSWMMRJHAKI-UHFFFAOYSA-N
MW439.59 g/mol
LogP5.52
Rot. Bonds7

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 3934046) has the molecular formula C20H17N5OS3 and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
PubChem CID3934046
Molecular FormulaC20H17N5OS3
Molecular Weight439.59 g/mol
Exact Mass439.06
IUPAC Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCC(Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H17N5OS3/c1-13(28-20-25-24-19(29-20)21-15-10-6-3-7-11-15)17(26)23-18-22-16(12-27-18)14-8-4-2-5-9-14/h2-13H,1H3,(H,21,24)(H,22,23,26)
InChIKeyVIXLSWMMRJHAKI-UHFFFAOYSA-N
XLogP5.52
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 3934046) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is CC(Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is VIXLSWMMRJHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS3/c1-13(28-20-25-24-19(29-20)21-15-10-6-3-7-11-15)17(26)23-18-22-16(12-27-18)14-8-4-2-5-9-14/h2-13H,1H3,(H,21,24)(H,22,23,26).
What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 439.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 3934046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).