methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate

C29H35N5O5S2 — CID 123363478

About methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate

methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate (PubChem CID 123363478) has the molecular formula C29H35N5O5S2 and a molecular weight of 597.76 g/mol. Its IUPAC name is methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate
• PubChem CID: 123363478
• Molecular Formula: C29H35N5O5S2
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.21
• IUPAC Name: methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate
• SMILES: CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CC(S(O)(O)C=C(C)C(=O)OC)=NCC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C29H35N5O5S2/c1-4-5-20-16-31-28(32-17-20)34-12-9-23(10-13-34)39-29-33-24-7-6-21(14-25(24)40-29)22-8-11-30-26(15-22)41(36,37)18-19(2)27(35)38-3/h6-7,14-18,23,36-37H,4-5,8-13H2,1-3H3
• InChIKey: MKXZGMHIJLLIOX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 130.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate?

The IUPAC name of methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate (CID 123363478) is methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate.

What is the SMILES notation for methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate?

The canonical SMILES for methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CC(S(O)(O)C=C(C)C(=O)OC)=NCC5)cc4s3)CC2)nc1.

What is the InChIKey of methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate?

The InChIKey is MKXZGMHIJLLIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5S2/c1-4-5-20-16-31-28(32-17-20)34-12-9-23(10-13-34)39-29-33-24-7-6-21(14-25(24)40-29)22-8-11-30-26(15-22)41(36,37)18-19(2)27(35)38-3/h6-7,14-18,23,36-37H,4-5,8-13H2,1-3H3.

What are the key properties of methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate?

methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate has a molecular weight of 597.76 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[dihydroxy-[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-2,3-dihydropyridin-6-yl]-λ4-sulfanyl]-2-methylprop-2-enoate is sourced from PubChem (CID 123363478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).