4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol

C27H33ClN4O4S2 — CID 71275489

About 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol

4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol (PubChem CID 71275489) has the molecular formula C27H33ClN4O4S2 and a molecular weight of 577.17 g/mol. Its IUPAC name is 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol
• PubChem CID: 71275489
• Molecular Formula: C27H33ClN4O4S2
• Molecular Weight: 577.17 g/mol
• Exact Mass: 576.16
• IUPAC Name: 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ccc(Cl)cn5)CC4)sc3c2)CC1
• InChI: InChI=1S/C27H33ClN4O4S2/c1-27(2,33)11-16-38(34,35)32-14-7-19(8-15-32)20-3-5-23-24(17-20)37-26(30-23)36-22-9-12-31(13-10-22)25-6-4-21(28)18-29-25/h3-7,17-18,22,33H,8-16H2,1-2H3
• InChIKey: XSPOKJFYYLPZPK-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.17
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?

The IUPAC name of 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol (CID 71275489) is 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol is CC(C)(O)CCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5ccc(Cl)cn5)CC4)sc3c2)CC1.

What is the InChIKey of 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?

The InChIKey is XSPOKJFYYLPZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4S2/c1-27(2,33)11-16-38(34,35)32-14-7-19(8-15-32)20-3-5-23-24(17-20)37-26(30-23)36-22-9-12-31(13-10-22)25-6-4-21(28)18-29-25/h3-7,17-18,22,33H,8-16H2,1-2H3.

What are the key properties of 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol?

4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol has a molecular weight of 577.17 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol is sourced from PubChem (CID 71275489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).