3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one

C23H28N2OS — CID 10339767

IUPAC3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21
InChIInChI=1S/C23H28N2OS/c1-24-21-11-10-18(17-22(21)27-23(24)26)7-5-6-14-25-15-12-20(13-16-25)19-8-3-2-4-9-19/h2-4,8-11,17,20H,5-7,12-16H2,1H3
InChIKeyHNSXISBJVADGBQ-UHFFFAOYSA-N
MW380.56 g/mol
LogP4.80
Rot. Bonds6

About 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one

3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one (PubChem CID 10339767) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one
PubChem CID10339767
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21
InChIInChI=1S/C23H28N2OS/c1-24-21-11-10-18(17-22(21)27-23(24)26)7-5-6-14-25-15-12-20(13-16-25)19-8-3-2-4-9-19/h2-4,8-11,17,20H,5-7,12-16H2,1H3
InChIKeyHNSXISBJVADGBQ-UHFFFAOYSA-N
XLogP4.80
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one (CID 10339767) is 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21.
What is the InChIKey of 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one?
The InChIKey is HNSXISBJVADGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-24-21-11-10-18(17-22(21)27-23(24)26)7-5-6-14-25-15-12-20(13-16-25)19-8-3-2-4-9-19/h2-4,8-11,17,20H,5-7,12-16H2,1H3.
What are the key properties of 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one?
3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one has a molecular weight of 380.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 10339767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).