N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C20H20N6O2S3 — CID 37040872

About N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 37040872) has the molecular formula C20H20N6O2S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• PubChem CID: 37040872
• Molecular Formula: C20H20N6O2S3
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.08
• IUPAC Name: N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• SMILES: O=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1ccc2nc(N3CCOCC3)sc2c1
• InChI: InChI=1S/C20H20N6O2S3/c27-17(5-6-26-18(23-24-19(26)29)15-2-1-11-30-15)21-13-3-4-14-16(12-13)31-20(22-14)25-7-9-28-10-8-25/h1-4,11-12H,5-10H2,(H,21,27)(H,24,29)
• InChIKey: XWTOAAMOVPKUDN-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 88.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 37040872) is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

What is the SMILES notation for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The canonical SMILES for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1ccc2nc(N3CCOCC3)sc2c1.

What is the InChIKey of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The InChIKey is XWTOAAMOVPKUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S3/c27-17(5-6-26-18(23-24-19(26)29)15-2-1-11-30-15)21-13-3-4-14-16(12-13)31-20(22-14)25-7-9-28-10-8-25/h1-4,11-12H,5-10H2,(H,21,27)(H,24,29).

What are the key properties of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 472.62 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 37040872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).