N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide

C23H23N5O7S3 — CID 44956601

About N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide

N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 44956601) has the molecular formula C23H23N5O7S3 and a molecular weight of 577.67 g/mol. Its IUPAC name is N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
• PubChem CID: 44956601
• Molecular Formula: C23H23N5O7S3
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.08
• IUPAC Name: N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
• SMILES: O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23N5O7S3/c29-20(24-16-3-6-18-19(13-16)35-12-11-34-18)14-36-23-27-26-22(37-23)25-21(30)15-1-4-17(5-2-15)38(31,32)28-7-9-33-10-8-28/h1-6,13H,7-12,14H2,(H,24,29)(H,25,26,30)
• InChIKey: IPYZKZGGHSFKOH-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 149.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide?

The IUPAC name of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide (CID 44956601) is N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide.

What is the SMILES notation for N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide?

The canonical SMILES for N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide is O=C(CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide?

The InChIKey is IPYZKZGGHSFKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O7S3/c29-20(24-16-3-6-18-19(13-16)35-12-11-34-18)14-36-23-27-26-22(37-23)25-21(30)15-1-4-17(5-2-15)38(31,32)28-7-9-33-10-8-28/h1-6,13H,7-12,14H2,(H,24,29)(H,25,26,30).

What are the key properties of N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide?

N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 577.67 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 44956601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).