6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride

C20H24ClN3O2S — CID 139635984

IUPAC6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride
SMILESCOc1ccccc1N1CCN(CCc2ccc3c(c2)S(=O)C=N3)CC1.Cl
InChIInChI=1S/C20H23N3O2S.ClH/c1-25-19-5-3-2-4-18(19)23-12-10-22(11-13-23)9-8-16-6-7-17-20(14-16)26(24)15-21-17;/h2-7,14-15H,8-13H2,1H3;1H
InChIKeyPMMROSSXXDBCHF-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.26
Rot. Bonds5

About 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride

6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride (PubChem CID 139635984) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride.

Molecular Properties

Compound Name6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride
PubChem CID139635984
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride
SMILESCOc1ccccc1N1CCN(CCc2ccc3c(c2)S(=O)C=N3)CC1.Cl
InChIInChI=1S/C20H23N3O2S.ClH/c1-25-19-5-3-2-4-18(19)23-12-10-22(11-13-23)9-8-16-6-7-17-20(14-16)26(24)15-21-17;/h2-7,14-15H,8-13H2,1H3;1H
InChIKeyPMMROSSXXDBCHF-UHFFFAOYSA-N
XLogP3.26
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyphenyl)-4-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 18986838
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10547091
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one
CID 13343526
1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methoxyphenyl)piperazine
CID 118720221
1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine
CID 23661594
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
1-(2-methoxyphenyl)-4-[2-(2H-triazol-4-yl)ethyl]piperazine;hydrochloride
CID 142648010
1-[2-(5-ethyl-2-pyridinyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 71430224
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole
CID 10668472
2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride?
The IUPAC name of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride (CID 139635984) is 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride.
What is the SMILES notation for 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride?
The canonical SMILES for 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride is COc1ccccc1N1CCN(CCc2ccc3c(c2)S(=O)C=N3)CC1.Cl.
What is the InChIKey of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride?
The InChIKey is PMMROSSXXDBCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.ClH/c1-25-19-5-3-2-4-18(19)23-12-10-22(11-13-23)9-8-16-6-7-17-20(14-16)26(24)15-21-17;/h2-7,14-15H,8-13H2,1H3;1H.
What are the key properties of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride?
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride is sourced from PubChem (CID 139635984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).