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

C22H25N3O4S — CID 41347434

IUPACmethyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)cccc3s2)cc1
InChIInChI=1S/C22H25N3O4S/c1-24(2)13-6-14-25(20(26)15-9-11-16(12-10-15)21(27)29-4)22-23-19-17(28-3)7-5-8-18(19)30-22/h5,7-12H,6,13-14H2,1-4H3
InChIKeyDFURDRQVNVKIII-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.69
Rot. Bonds8

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

methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate (PubChem CID 41347434) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
PubChem CID41347434
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namemethyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)cccc3s2)cc1
InChIInChI=1S/C22H25N3O4S/c1-24(2)13-6-14-25(20(26)15-9-11-16(12-10-15)21(27)29-4)22-23-19-17(28-3)7-5-8-18(19)30-22/h5,7-12H,6,13-14H2,1-4H3
InChIKeyDFURDRQVNVKIII-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-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[3-(dimethylamino)propyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347537
4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41347449
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
CID 16808825
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923636
N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 7512316
methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44923575
methyl 4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44924825
N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44930280
4-cyano-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808349
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44923703
N-[3-(dimethylamino)propyl]-2-fluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512342
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 44923696

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate (CID 41347434) is methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)cccc3s2)cc1.
What is the InChIKey of methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
The InChIKey is DFURDRQVNVKIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-24(2)13-6-14-25(20(26)15-9-11-16(12-10-15)21(27)29-4)22-23-19-17(28-3)7-5-8-18(19)30-22/h5,7-12H,6,13-14H2,1-4H3.
What are the key properties of methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate?
methyl 4-[3-(dimethylamino)propyl-(4-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-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 41347434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).