(4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate

C29H37N3O6S2 — CID 89417989

IUPAC(4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCCO)CC5)cc4s3)CC2)cc1
InChIInChI=1S/C29H37N3O6S2/c1-21-4-7-24(8-5-21)38-29(34)31-14-12-25(13-15-31)37-28-30-26-9-6-23(20-27(26)39-28)22-10-16-32(17-11-22)40(35,36)19-3-2-18-33/h4-9,20,22,25,33H,2-3,10-19H2,1H3
InChIKeyYNCRGLWNBOBBBY-UHFFFAOYSA-N
MW587.76 g/mol
LogP4.93
Rot. Bonds9

About (4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate

(4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate (PubChem CID 89417989) has the molecular formula C29H37N3O6S2 and a molecular weight of 587.76 g/mol. Its IUPAC name is (4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
PubChem CID89417989
Molecular FormulaC29H37N3O6S2
Molecular Weight587.76 g/mol
Exact Mass587.21
IUPAC Name(4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCCO)CC5)cc4s3)CC2)cc1
InChIInChI=1S/C29H37N3O6S2/c1-21-4-7-24(8-5-21)38-29(34)31-14-12-25(13-15-31)37-28-30-26-9-6-23(20-27(26)39-28)22-10-16-32(17-11-22)40(35,36)19-3-2-18-33/h4-9,20,22,25,33H,2-3,10-19H2,1H3
InChIKeyYNCRGLWNBOBBBY-UHFFFAOYSA-N
XLogP4.93
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.76
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate (CID 89417989) is (4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate is Cc1ccc(OC(=O)N2CCC(Oc3nc4ccc(C5CCN(S(=O)(=O)CCCCO)CC5)cc4s3)CC2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
The InChIKey is YNCRGLWNBOBBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6S2/c1-21-4-7-24(8-5-21)38-29(34)31-14-12-25(13-15-31)37-28-30-26-9-6-23(20-27(26)39-28)22-10-16-32(17-11-22)40(35,36)19-3-2-18-33/h4-9,20,22,25,33H,2-3,10-19H2,1H3.
What are the key properties of (4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
(4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate has a molecular weight of 587.76 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[[6-[1-(4-hydroxybutylsulfonyl)piperidin-4-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 89417989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).