methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate

C23H26N4O4S — CID 44896185

IUPACmethyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(OC)cc4s3)CC2)cc1
InChIInChI=1S/C23H26N4O4S/c1-30-18-7-8-19-20(15-18)32-23(25-19)27-13-11-26(12-14-27)10-9-24-21(28)16-3-5-17(6-4-16)22(29)31-2/h3-8,15H,9-14H2,1-2H3,(H,24,28)
InChIKeyVFPGWJOAIOUUGZ-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.64
Rot. Bonds7

About methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate

methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate (PubChem CID 44896185) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate
PubChem CID44896185
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Namemethyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(OC)cc4s3)CC2)cc1
InChIInChI=1S/C23H26N4O4S/c1-30-18-7-8-19-20(15-18)32-23(25-19)27-13-11-26(12-14-27)10-9-24-21(28)16-3-5-17(6-4-16)22(29)31-2/h3-8,15H,9-14H2,1-2H3,(H,24,28)
InChIKeyVFPGWJOAIOUUGZ-UHFFFAOYSA-N
XLogP2.64
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
CID 44896251
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 44896169
2,5-dichloro-N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
CID 44896189
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethoxybenzamide
CID 44896533
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]naphthalene-2-carboxamide
CID 44896323
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989891
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 44896245
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethoxybenzamide
CID 44896355
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121042642
4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121038882
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44896851
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 44896437

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate (CID 44896185) is methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(OC)cc4s3)CC2)cc1.
What is the InChIKey of methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate?
The InChIKey is VFPGWJOAIOUUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-30-18-7-8-19-20(15-18)32-23(25-19)27-13-11-26(12-14-27)10-9-24-21(28)16-3-5-17(6-4-16)22(29)31-2/h3-8,15H,9-14H2,1-2H3,(H,24,28).
What are the key properties of methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate?
methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate has a molecular weight of 454.55 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate is sourced from PubChem (CID 44896185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).