[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone

C25H25N3O3S — CID 41116243

IUPAC[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4cc5ccccc5cc4OC)CC3)nc12
InChIInChI=1S/C25H25N3O3S/c1-3-31-20-9-6-10-22-23(20)26-25(32-22)28-13-11-27(12-14-28)24(29)19-15-17-7-4-5-8-18(17)16-21(19)30-2/h4-10,15-16H,3,11-14H2,1-2H3
InChIKeyPGPXHOZLJSOLTQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.82
Rot. Bonds5

About [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone

[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone (PubChem CID 41116243) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
PubChem CID41116243
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4cc5ccccc5cc4OC)CC3)nc12
InChIInChI=1S/C25H25N3O3S/c1-3-31-20-9-6-10-22-23(20)26-25(32-22)28-13-11-27(12-14-28)24(29)19-15-17-7-4-5-8-18(17)16-21(19)30-2/h4-10,15-16H,3,11-14H2,1-2H3
InChIKeyPGPXHOZLJSOLTQ-UHFFFAOYSA-N
XLogP4.82
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41115241
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539479
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116231
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 43982447
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41028536
(2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7578587
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 43983107
(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116240

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone?
The IUPAC name of [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone (CID 41116243) is [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone.
What is the SMILES notation for [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone?
The canonical SMILES for [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone is CCOc1cccc2sc(N3CCN(C(=O)c4cc5ccccc5cc4OC)CC3)nc12.
What is the InChIKey of [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone?
The InChIKey is PGPXHOZLJSOLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-3-31-20-9-6-10-22-23(20)26-25(32-22)28-13-11-27(12-14-28)24(29)19-15-17-7-4-5-8-18(17)16-21(19)30-2/h4-10,15-16H,3,11-14H2,1-2H3.
What are the key properties of [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone?
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone has a molecular weight of 447.56 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone is sourced from PubChem (CID 41116243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).