N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide

C19H25N5O2S2 — CID 3870786

About N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide

N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 3870786) has the molecular formula C19H25N5O2S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
• PubChem CID: 3870786
• Molecular Formula: C19H25N5O2S2
• Molecular Weight: 419.58 g/mol
• Exact Mass: 419.14
• IUPAC Name: N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide
• SMILES: COC(C)(C)CCSc1nc2ccc(NC(=O)C(C)(C)n3cncn3)cc2s1
• InChI: InChI=1S/C19H25N5O2S2/c1-18(2,26-5)8-9-27-17-23-14-7-6-13(10-15(14)28-17)22-16(25)19(3,4)24-12-20-11-21-24/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)
• InChIKey: ZORHYXARPMTOOO-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?

The IUPAC name of N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide (CID 3870786) is N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide.

What is the SMILES notation for N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?

The canonical SMILES for N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide is COC(C)(C)CCSc1nc2ccc(NC(=O)C(C)(C)n3cncn3)cc2s1.

What is the InChIKey of N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?

The InChIKey is ZORHYXARPMTOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S2/c1-18(2,26-5)8-9-27-17-23-14-7-6-13(10-15(14)28-17)22-16(25)19(3,4)24-12-20-11-21-24/h6-7,10-12H,8-9H2,1-5H3,(H,22,25).

What are the key properties of N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide?

N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 419.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 3870786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).