2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one

C16H24N2OS — CID 559784

IUPAC2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one
SMILESCCN(CC)CCCC(C)n1sc2ccccc2c1=O
InChIInChI=1S/C16H24N2OS/c1-4-17(5-2)12-8-9-13(3)18-16(19)14-10-6-7-11-15(14)20-18/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3
InChIKeyCYIPGBHWBOWVNX-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.75
Rot. Bonds7

About 2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one

2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one (PubChem CID 559784) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one
PubChem CID559784
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one
SMILESCCN(CC)CCCC(C)n1sc2ccccc2c1=O
InChIInChI=1S/C16H24N2OS/c1-4-17(5-2)12-8-9-13(3)18-16(19)14-10-6-7-11-15(14)20-18/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3
InChIKeyCYIPGBHWBOWVNX-UHFFFAOYSA-N
XLogP3.75
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one (CID 559784) is 2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one is CCN(CC)CCCC(C)n1sc2ccccc2c1=O.
What is the InChIKey of 2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one?
The InChIKey is CYIPGBHWBOWVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-4-17(5-2)12-8-9-13(3)18-16(19)14-10-6-7-11-15(14)20-18/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3.
What are the key properties of 2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one?
2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one has a molecular weight of 292.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethylamino)pentan-2-yl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 559784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).