2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol

C27H36N4O4S3 — CID 71275564

About 2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol

2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol (PubChem CID 71275564) has the molecular formula C27H36N4O4S3 and a molecular weight of 576.81 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol.

Molecular Properties

• Compound Name: 2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol
• PubChem CID: 71275564
• Molecular Formula: C27H36N4O4S3
• Molecular Weight: 576.81 g/mol
• Exact Mass: 576.19
• IUPAC Name: 2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol
• SMILES: Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)s1
• InChI: InChI=1S/C27H36N4O4S3/c1-19-18-28-25(36-19)30-12-9-22(10-13-30)35-26-29-23-6-5-21(17-24(23)37-26)20-7-14-31(15-8-20)38(33,34)16-4-11-27(2,3)32/h5-7,17-18,22,32H,4,8-16H2,1-3H3
• InChIKey: VSELUEVJFNOBJQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.81
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol (CID 71275564) is 2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol.

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

The canonical SMILES for 2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol is Cc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(C)(C)O)CC5)cc4s3)CC2)s1.

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

The InChIKey is VSELUEVJFNOBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S3/c1-19-18-28-25(36-19)30-12-9-22(10-13-30)35-26-29-23-6-5-21(17-24(23)37-26)20-7-14-31(15-8-20)38(33,34)16-4-11-27(2,3)32/h5-7,17-18,22,32H,4,8-16H2,1-3H3.

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

2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol has a molecular weight of 576.81 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol is sourced from PubChem (CID 71275564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).