N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide

C23H28N4O3S2 — CID 3743268

About N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide

N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide (PubChem CID 3743268) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide.

Molecular Properties

• Compound Name: N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide
• PubChem CID: 3743268
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide
• SMILES: COC(C)(C)CCSc1nc2ccc(NC(=O)CCC(=O)Nc3cc(C)ccn3)cc2s1
• InChI: InChI=1S/C23H28N4O3S2/c1-15-9-11-24-19(13-15)27-21(29)8-7-20(28)25-16-5-6-17-18(14-16)32-22(26-17)31-12-10-23(2,3)30-4/h5-6,9,11,13-14H,7-8,10,12H2,1-4H3,(H,25,28)(H,24,27,29)
• InChIKey: JEYSCPGZPKSEAW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide (CID 3743268) is N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide.

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

The canonical SMILES for N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide is COC(C)(C)CCSc1nc2ccc(NC(=O)CCC(=O)Nc3cc(C)ccn3)cc2s1.

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

The InChIKey is JEYSCPGZPKSEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-15-9-11-24-19(13-15)27-21(29)8-7-20(28)25-16-5-6-17-18(14-16)32-22(26-17)31-12-10-23(2,3)30-4/h5-6,9,11,13-14H,7-8,10,12H2,1-4H3,(H,25,28)(H,24,27,29).

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

N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide has a molecular weight of 472.64 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide is sourced from PubChem (CID 3743268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).