N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide

C28H33N9O2S2 — CID 53472189

About N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide

N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide (PubChem CID 53472189) has the molecular formula C28H33N9O2S2 and a molecular weight of 591.77 g/mol. Its IUPAC name is N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
• PubChem CID: 53472189
• Molecular Formula: C28H33N9O2S2
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.22
• IUPAC Name: N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
• SMILES: CN1CCN(C(=O)C2CCN(CC(=O)Nc3nc4ccc(Sc5nnc6ccc(C7CC7)nn56)cc4s3)CC2)CC1
• InChI: InChI=1S/C28H33N9O2S2/c1-34-12-14-36(15-13-34)26(39)19-8-10-35(11-9-19)17-25(38)30-27-29-22-5-4-20(16-23(22)41-27)40-28-32-31-24-7-6-21(18-2-3-18)33-37(24)28/h4-7,16,18-19H,2-3,8-15,17H2,1H3,(H,29,30,38)
• InChIKey: CVWKUGUUPTXYCT-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 111.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide?

The IUPAC name of N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide (CID 53472189) is N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide.

What is the SMILES notation for N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide?

The canonical SMILES for N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide is CN1CCN(C(=O)C2CCN(CC(=O)Nc3nc4ccc(Sc5nnc6ccc(C7CC7)nn56)cc4s3)CC2)CC1.

What is the InChIKey of N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide?

The InChIKey is CVWKUGUUPTXYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2S2/c1-34-12-14-36(15-13-34)26(39)19-8-10-35(11-9-19)17-25(38)30-27-29-22-5-4-20(16-23(22)41-27)40-28-32-31-24-7-6-21(18-2-3-18)33-37(24)28/h4-7,16,18-19H,2-3,8-15,17H2,1H3,(H,29,30,38).

What are the key properties of N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide?

N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide has a molecular weight of 591.77 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 53472189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).