N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

C17H19N5OS3 — CID 8836108

About N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 8836108) has the molecular formula C17H19N5OS3 and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 8836108
• Molecular Formula: C17H19N5OS3
• Molecular Weight: 405.57 g/mol
• Exact Mass: 405.08
• IUPAC Name: N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
• SMILES: C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(NC2CC2)s1
• InChI: InChI=1S/C17H19N5OS3/c1-10(15-19-12-5-3-4-6-13(12)25-15)22(2)14(23)9-24-17-21-20-16(26-17)18-11-7-8-11/h3-6,10-11H,7-9H2,1-2H3,(H,18,20)/t10-/m0/s1
• InChIKey: RJDGIJNCDQTUDA-JTQLQIEISA-N
• XLogP: 4.03
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.57
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?

The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 8836108) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?

The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(NC2CC2)s1.

What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?

The InChIKey is RJDGIJNCDQTUDA-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N5OS3/c1-10(15-19-12-5-3-4-6-13(12)25-15)22(2)14(23)9-24-17-21-20-16(26-17)18-11-7-8-11/h3-6,10-11H,7-9H2,1-2H3,(H,18,20)/t10-/m0/s1.

What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 405.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 8836108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).