2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one

C22H20F3N5OS — CID 146343816

IUPAC2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one
SMILESO=c1c2cnc(C(F)(F)F)cc2ccn1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H20F3N5OS/c23-22(24,25)19-13-15-5-6-30(21(31)17(15)14-26-19)12-9-28-7-10-29(11-8-28)20-16-3-1-2-4-18(16)32-27-20/h1-6,13-14H,7-12H2
InChIKeyIQZBAUJGDCLIDU-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.85
Rot. Bonds4

About 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one

2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one (PubChem CID 146343816) has the molecular formula C22H20F3N5OS and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one
PubChem CID146343816
Molecular FormulaC22H20F3N5OS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one
SMILESO=c1c2cnc(C(F)(F)F)cc2ccn1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H20F3N5OS/c23-22(24,25)19-13-15-5-6-30(21(31)17(15)14-26-19)12-9-28-7-10-29(11-8-28)20-16-3-1-2-4-18(16)32-27-20/h1-6,13-14H,7-12H2
InChIKeyIQZBAUJGDCLIDU-UHFFFAOYSA-N
XLogP3.85
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-carboxamide
CID 72700634
N-(6-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-2,3-dihydro-1H-inden-1-yl)nicotinamide
CID 44447015
N-(5-(2-(4-(benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-2,3-dihydro-1H-inden-1-yl)nicotinamide
CID 44447072
3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 9844458
N-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide
CID 10500912
Pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10572792
Quinoline-8-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10575339
3-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-isonicotinamide
CID 10597700
N-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-isonicotinamide
CID 10620723
2-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide
CID 10716504
4-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide
CID 11795852
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide
CID 10717656

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one?
The IUPAC name of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one (CID 146343816) is 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one.
What is the SMILES notation for 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one?
The canonical SMILES for 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one is O=c1c2cnc(C(F)(F)F)cc2ccn1CCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one?
The InChIKey is IQZBAUJGDCLIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5OS/c23-22(24,25)19-13-15-5-6-30(21(31)17(15)14-26-19)12-9-28-7-10-29(11-8-28)20-16-3-1-2-4-18(16)32-27-20/h1-6,13-14H,7-12H2.
What are the key properties of 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one?
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one has a molecular weight of 459.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-(trifluoromethyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 146343816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).