methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate

C24H27N3O4S — CID 43997857

IUPACmethyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2c(C)ccc(C)c2s1
InChIInChI=1S/C24H27N3O4S/c1-16-8-9-17(2)21-20(16)25-24(32-21)27(11-10-26-12-14-31-15-13-26)22(28)18-6-4-5-7-19(18)23(29)30-3/h4-9H,10-15H2,1-3H3
InChIKeyKJTQDHVRZVXUNH-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate

methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate (PubChem CID 43997857) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
PubChem CID43997857
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Namemethyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2c(C)ccc(C)c2s1
InChIInChI=1S/C24H27N3O4S/c1-16-8-9-17(2)21-20(16)25-24(32-21)27(11-10-26-12-14-31-15-13-26)22(28)18-6-4-5-7-19(18)23(29)30-3/h4-9H,10-15H2,1-3H3
InChIKeyKJTQDHVRZVXUNH-UHFFFAOYSA-N
XLogP3.68
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate with MolForge

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide
CID 29072657
methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997863
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997458
4-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319784
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 29138423
methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997854
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997752
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride
CID 18583395
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-oxochromene-3-carboxamide
CID 29138549
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43998275
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138431
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44933925

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?
The IUPAC name of methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate (CID 43997857) is methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2c(C)ccc(C)c2s1.
What is the InChIKey of methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?
The InChIKey is KJTQDHVRZVXUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-16-8-9-17(2)21-20(16)25-24(32-21)27(11-10-26-12-14-31-15-13-26)22(28)18-6-4-5-7-19(18)23(29)30-3/h4-9H,10-15H2,1-3H3.
What are the key properties of methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?
methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate has a molecular weight of 453.56 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate is sourced from PubChem (CID 43997857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).