N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

C18H23N5O2S2 — CID 78841161

About N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (PubChem CID 78841161) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
• PubChem CID: 78841161
• Molecular Formula: C18H23N5O2S2
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.13
• IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
• SMILES: COCCCn1cnnc1SC(C)C(=O)N(C)Cc1nc2ccccc2s1
• InChI: InChI=1S/C18H23N5O2S2/c1-13(26-18-21-19-12-23(18)9-6-10-25-3)17(24)22(2)11-16-20-14-7-4-5-8-15(14)27-16/h4-5,7-8,12-13H,6,9-11H2,1-3H3
• InChIKey: WRAATPZIZHZZQR-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 73.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?

The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (CID 78841161) is N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?

The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is COCCCn1cnnc1SC(C)C(=O)N(C)Cc1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?

The InChIKey is WRAATPZIZHZZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-13(26-18-21-19-12-23(18)9-6-10-25-3)17(24)22(2)11-16-20-14-7-4-5-8-15(14)27-16/h4-5,7-8,12-13H,6,9-11H2,1-3H3.

What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?

N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 405.55 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 78841161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).