methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate

C22H25N3O4S — CID 43963488

IUPACmethyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C22H25N3O4S/c1-24(2)12-5-13-25(20(26)15-6-8-16(9-7-15)21(27)29-4)22-23-18-11-10-17(28-3)14-19(18)30-22/h6-11,14H,5,12-13H2,1-4H3
InChIKeyGJFHIGALLSVEAT-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.69
Rot. Bonds8

About methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate

methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 43963488) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID43963488
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namemethyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C22H25N3O4S/c1-24(2)12-5-13-25(20(26)15-6-8-16(9-7-15)21(27)29-4)22-23-18-11-10-17(28-3)14-19(18)30-22/h6-11,14H,5,12-13H2,1-4H3
InChIKeyGJFHIGALLSVEAT-UHFFFAOYSA-N
XLogP3.69
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-(dimethylamino)propyl-(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347011
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 7512181
N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045098
N-[3-(dimethylamino)propyl]-4-methoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512597
methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 90602411
N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7525204
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507379
4-[butyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43963516
methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7208109
methyl 4-[3-(dimethylamino)propyl-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)carbamoyl]benzoate;hydrochloride
CID 44930618
4-[bis(2-methylpropyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929660
N-[3-(dimethylamino)propyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 16847852

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 43963488) is methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is GJFHIGALLSVEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-24(2)12-5-13-25(20(26)15-6-8-16(9-7-15)21(27)29-4)22-23-18-11-10-17(28-3)14-19(18)30-22/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate has a molecular weight of 427.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 43963488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).