methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate

C24H27N3O4S — CID 43997863

IUPACmethyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C24H27N3O4S/c1-16-14-20-21(15-17(16)2)32-24(25-20)27(9-8-26-10-12-31-13-11-26)22(28)18-6-4-5-7-19(18)23(29)30-3/h4-7,14-15H,8-13H2,1-3H3
InChIKeyROHBJNXYDWDTDX-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate

methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate (PubChem CID 43997863) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
PubChem CID43997863
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Namemethyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C24H27N3O4S/c1-16-14-20-21(15-17(16)2)32-24(25-20)27(9-8-26-10-12-31-13-11-26)22(28)18-6-4-5-7-19(18)23(29)30-3/h4-7,14-15H,8-13H2,1-3H3
InChIKeyROHBJNXYDWDTDX-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-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate with MolForge

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Related Compounds

methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997854
methyl 2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997857
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073752
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 29138774
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 29138797
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-oxochromene-2-carboxamide
CID 43997065
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide;hydrochloride
CID 44933142
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997233
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138820
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138825
4-benzoyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999845
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?
The IUPAC name of methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate (CID 43997863) is methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(CCN1CCOCC1)c1nc2cc(C)c(C)cc2s1.
What is the InChIKey of methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?
The InChIKey is ROHBJNXYDWDTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-16-14-20-21(15-17(16)2)32-24(25-20)27(9-8-26-10-12-31-13-11-26)22(28)18-6-4-5-7-19(18)23(29)30-3/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate?
methyl 2-[(5,6-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-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate is sourced from PubChem (CID 43997863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).