5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole

C23H29N3O2S — CID 146025612

IUPAC5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3sc(C)nc3c2)CC1
InChIInChI=1S/C23H29N3O2S/c1-18-24-20-17-19(9-10-23(20)29-18)28-16-6-5-11-25-12-14-26(15-13-25)21-7-3-4-8-22(21)27-2/h3-4,7-10,17H,5-6,11-16H2,1-2H3
InChIKeyQHZDWUBAXYLFHF-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.59
Rot. Bonds8

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

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole (PubChem CID 146025612) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
PubChem CID146025612
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3sc(C)nc3c2)CC1
InChIInChI=1S/C23H29N3O2S/c1-18-24-20-17-19(9-10-23(20)29-18)28-16-6-5-11-25-12-14-26(15-13-25)21-7-3-4-8-22(21)27-2/h3-4,7-10,17H,5-6,11-16H2,1-2H3
InChIKeyQHZDWUBAXYLFHF-UHFFFAOYSA-N
XLogP4.59
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-1,3-benzothiazol-2-amine
CID 155529400
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
1-(2-methoxyphenyl)-4-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 139690645
[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanamine
CID 139749924
1-(2-methoxyphenyl)-4-[4-[4-[(5-methyltetrazol-1-yl)methyl]phenoxy]butyl]piperazine
CID 44538353
3-iodo-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25072630
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
1-[[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]methyl]-6-methyl-4H-triazine
CID 163901494

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole?
The IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole (CID 146025612) is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole is COc1ccccc1N1CCN(CCCCOc2ccc3sc(C)nc3c2)CC1.
What is the InChIKey of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole?
The InChIKey is QHZDWUBAXYLFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-18-24-20-17-19(9-10-23(20)29-18)28-16-6-5-11-25-12-14-26(15-13-25)21-7-3-4-8-22(21)27-2/h3-4,7-10,17H,5-6,11-16H2,1-2H3.
What are the key properties of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole?
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole has a molecular weight of 411.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2-methyl-1,3-benzothiazole is sourced from PubChem (CID 146025612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).