5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine

C22H28N4O2S — CID 155529400

IUPAC5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3sc(N)nc3c2)CC1
InChIInChI=1S/C22H28N4O2S/c1-27-20-7-3-2-6-19(20)26-13-11-25(12-14-26)10-4-5-15-28-17-8-9-21-18(16-17)24-22(23)29-21/h2-3,6-9,16H,4-5,10-15H2,1H3,(H2,23,24)
InChIKeyCTTVMGVVWWHIMC-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.87
Rot. Bonds8

About 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine (PubChem CID 155529400) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine
PubChem CID155529400
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3sc(N)nc3c2)CC1
InChIInChI=1S/C22H28N4O2S/c1-27-20-7-3-2-6-19(20)26-13-11-25(12-14-26)10-4-5-15-28-17-8-9-21-18(16-17)24-22(23)29-21/h2-3,6-9,16H,4-5,10-15H2,1H3,(H2,23,24)
InChIKeyCTTVMGVVWWHIMC-UHFFFAOYSA-N
XLogP3.87
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
CID 146025612
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2H-benzotriazole
CID 11233507
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzothiazole
CID 160888047
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
1-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11440188
3-iodo-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25072630
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
CID 24949690
1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine
CID 23661594
2-[2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-1,3,4-thiadiazole
CID 58269751

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine (CID 155529400) is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine is COc1ccccc1N1CCN(CCCCOc2ccc3sc(N)nc3c2)CC1.
What is the InChIKey of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine?
The InChIKey is CTTVMGVVWWHIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-27-20-7-3-2-6-19(20)26-13-11-25(12-14-26)10-4-5-15-28-17-8-9-21-18(16-17)24-22(23)29-21/h2-3,6-9,16H,4-5,10-15H2,1H3,(H2,23,24).
What are the key properties of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine?
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine has a molecular weight of 412.56 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 155529400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).