[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone

C21H23N3O2S — CID 7539301

IUPAC[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)nc12
InChIInChI=1S/C21H23N3O2S/c1-3-15-5-4-6-18-19(15)22-21(27-18)24-13-11-23(12-14-24)20(25)16-7-9-17(26-2)10-8-16/h4-10H,3,11-14H2,1-2H3
InChIKeyVNLCIRUGVHDDQP-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.83
Rot. Bonds4

About [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 7539301) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID7539301
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCCc1cccc2sc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)nc12
InChIInChI=1S/C21H23N3O2S/c1-3-15-5-4-6-18-19(15)22-21(27-18)24-13-11-23(12-14-24)20(25)16-7-9-17(26-2)10-8-16/h4-10H,3,11-14H2,1-2H3
InChIKeyVNLCIRUGVHDDQP-UHFFFAOYSA-N
XLogP3.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116010
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41116005
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116108
(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116025
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
ethyl 4-[4-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43981810
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7539304
(4-butoxyphenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539577
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116231
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 43981812

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 7539301) is [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone is CCc1cccc2sc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)nc12.
What is the InChIKey of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is VNLCIRUGVHDDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-15-5-4-6-18-19(15)22-21(27-18)24-13-11-23(12-14-24)20(25)16-7-9-17(26-2)10-8-16/h4-10H,3,11-14H2,1-2H3.
What are the key properties of [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 381.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 7539301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).