2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole

C20H23N3S — CID 3458423

IUPAC2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
SMILESCCc1ccc(C(c2nc3ccccc3s2)N2CCNCC2)cc1
InChIInChI=1S/C20H23N3S/c1-2-15-7-9-16(10-8-15)19(23-13-11-21-12-14-23)20-22-17-5-3-4-6-18(17)24-20/h3-10,19,21H,2,11-14H2,1H3
InChIKeyXMKAZZGSPPORDD-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.85
Rot. Bonds4

About 2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole

2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole (PubChem CID 3458423) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
PubChem CID3458423
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
SMILESCCc1ccc(C(c2nc3ccccc3s2)N2CCNCC2)cc1
InChIInChI=1S/C20H23N3S/c1-2-15-7-9-16(10-8-15)19(23-13-11-21-12-14-23)20-22-17-5-3-4-6-18(17)24-20/h3-10,19,21H,2,11-14H2,1H3
InChIKeyXMKAZZGSPPORDD-UHFFFAOYSA-N
XLogP3.85
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 4563390
1-[(4-ethylphenyl)-phenylmethyl]piperazine
CID 3530514
2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 3762968
1-[(5-chlorothiophen-2-yl)-(4-ethylphenyl)methyl]piperazine
CID 4015812
2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole
CID 3804050
4-[(4-ethylphenyl)-piperazin-1-ylmethyl]-N,N-dimethylaniline
CID 3902289
3-[(5-ethyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4682251
1-(1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 43314691
1-[1,3-benzothiazol-2-yl-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5185879
2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole
CID 5165093
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
1-[(1R)-1-(4-ethylphenyl)-2,2-difluoroethyl]piperazine
CID 171281145

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole (CID 3458423) is 2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole is CCc1ccc(C(c2nc3ccccc3s2)N2CCNCC2)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
The InChIKey is XMKAZZGSPPORDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-2-15-7-9-16(10-8-15)19(23-13-11-21-12-14-23)20-22-17-5-3-4-6-18(17)24-20/h3-10,19,21H,2,11-14H2,1H3.
What are the key properties of 2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole has a molecular weight of 337.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 3458423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).