N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C19H17N5O5S2 — CID 121030059

About N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 121030059) has the molecular formula C19H17N5O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
• PubChem CID: 121030059
• Molecular Formula: C19H17N5O5S2
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.07
• IUPAC Name: N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
• SMILES: O=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N5O5S2/c25-16(20-7-10-1-4-13-15(5-10)28-9-27-13)8-30-19-23-22-18(31-19)21-17(26)12-6-14(29-24-12)11-2-3-11/h1,4-6,11H,2-3,7-9H2,(H,20,25)(H,21,22,26)
• InChIKey: OKUKBBBVXPHSDT-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 128.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 121030059) is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is O=C(CSc1nnc(NC(=O)c2cc(C3CC3)on2)s1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?

The InChIKey is OKUKBBBVXPHSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S2/c25-16(20-7-10-1-4-13-15(5-10)28-9-27-13)8-30-19-23-22-18(31-19)21-17(26)12-6-14(29-24-12)11-2-3-11/h1,4-6,11H,2-3,7-9H2,(H,20,25)(H,21,22,26).

What are the key properties of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?

N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121030059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).