methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate

C24H26N2O4S — CID 15337463

IUPACmethyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCN2CCC(C(=O)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H26N2O4S/c1-29-24(28)18-7-9-19(10-8-18)30-16-4-13-26-14-11-17(12-15-26)22(27)23-25-20-5-2-3-6-21(20)31-23/h2-3,5-10,17H,4,11-16H2,1H3
InChIKeyXTNFRILIQDRAPH-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.45
Rot. Bonds8

About methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate

methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate (PubChem CID 15337463) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate
PubChem CID15337463
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Namemethyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCN2CCC(C(=O)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H26N2O4S/c1-29-24(28)18-7-9-19(10-8-18)30-16-4-13-26-14-11-17(12-15-26)22(27)23-25-20-5-2-3-6-21(20)31-23/h2-3,5-10,17H,4,11-16H2,1H3
InChIKeyXTNFRILIQDRAPH-UHFFFAOYSA-N
XLogP4.45
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate?
The IUPAC name of methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate (CID 15337463) is methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate is COC(=O)c1ccc(OCCCN2CCC(C(=O)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate?
The InChIKey is XTNFRILIQDRAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-29-24(28)18-7-9-19(10-8-18)30-16-4-13-26-14-11-17(12-15-26)22(27)23-25-20-5-2-3-6-21(20)31-23/h2-3,5-10,17H,4,11-16H2,1H3.
What are the key properties of methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate?
methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate has a molecular weight of 438.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]propoxy]benzoate is sourced from PubChem (CID 15337463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).