1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea

C22H27N5O2S — CID 71655730

IUPAC1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1
InChIInChI=1S/C22H27N5O2S/c1-26-11-13-27(14-12-26)10-9-23-21(28)25-22-24-18-8-7-16(15-20(18)30-22)17-5-3-4-6-19(17)29-2/h3-8,15H,9-14H2,1-2H3,(H2,23,24,25,28)
InChIKeyAIZRLMRCMYABCS-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.34
Rot. Bonds6

About 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea

1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 71655730) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID71655730
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1
InChIInChI=1S/C22H27N5O2S/c1-26-11-13-27(14-12-26)10-9-23-21(28)25-22-24-18-8-7-16(15-20(18)30-22)17-5-3-4-6-19(17)29-2/h3-8,15H,9-14H2,1-2H3,(H2,23,24,25,28)
InChIKeyAIZRLMRCMYABCS-UHFFFAOYSA-N
XLogP3.34
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)-2-benzothiazolamine
CID 91769
2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 2155264
N-(1-{2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)acetamide
CID 24901588
1-[6-(5-Methoxypyridin-3-Yl)-1,3-Benzothiazol-2-Yl]-3-[2-(1-Propyl-1h-Imidazol-4-Yl)ethyl]urea
CID 73659199
1-(2-Hydroxyethyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea
CID 71655728
1-Ethyl-3-(6-(2-methoxyphenyl)benzo[d]thiazol-2-yl)urea
CID 71655597
Bcr-Abl Inhibitor 9b
CID 71655598
1-[6-(4-Amino-2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71655666
1-Ethyl-3-[6-(3-methoxy-4-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 71655668
1-[6-(2-Methoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71655669
1-(3-Hydroxypropyl)-3-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]urea
CID 71655729
1-[6-(2-Ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71655731

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea (CID 71655730) is 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea is COc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1.
What is the InChIKey of 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is AIZRLMRCMYABCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-26-11-13-27(14-12-26)10-9-23-21(28)25-22-24-18-8-7-16(15-20(18)30-22)17-5-3-4-6-19(17)29-2/h3-8,15H,9-14H2,1-2H3,(H2,23,24,25,28).
What are the key properties of 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 425.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 71655730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).