3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one

C19H28N2OS — CID 58386766

IUPAC3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
SMILESCCCc1ccc2c(c1)sc(=O)n2CCCCN1CCCCC1
InChIInChI=1S/C19H28N2OS/c1-2-8-16-9-10-17-18(15-16)23-19(22)21(17)14-7-6-13-20-11-4-3-5-12-20/h9-10,15H,2-8,11-14H2,1H3
InChIKeyBLHCMBHQQUDGTF-UHFFFAOYSA-N
MW332.51 g/mol
LogP4.28
Rot. Bonds7

About 3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one

3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one (PubChem CID 58386766) has the molecular formula C19H28N2OS and a molecular weight of 332.51 g/mol. Its IUPAC name is 3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
PubChem CID58386766
Molecular FormulaC19H28N2OS
Molecular Weight332.51 g/mol
Exact Mass332.19
IUPAC Name3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
SMILESCCCc1ccc2c(c1)sc(=O)n2CCCCN1CCCCC1
InChIInChI=1S/C19H28N2OS/c1-2-8-16-9-10-17-18(15-16)23-19(22)21(17)14-7-6-13-20-11-4-3-5-12-20/h9-10,15H,2-8,11-14H2,1H3
InChIKeyBLHCMBHQQUDGTF-UHFFFAOYSA-N
XLogP4.28
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.28
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-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one (CID 58386766) is 3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one is CCCc1ccc2c(c1)sc(=O)n2CCCCN1CCCCC1.
What is the InChIKey of 3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one?
The InChIKey is BLHCMBHQQUDGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS/c1-2-8-16-9-10-17-18(15-16)23-19(22)21(17)14-7-6-13-20-11-4-3-5-12-20/h9-10,15H,2-8,11-14H2,1H3.
What are the key properties of 3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one?
3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one has a molecular weight of 332.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 58386766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).