N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride

C21H21ClFN5O2S — CID 166039236

IUPACN-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN)ccc23)c(F)c1.Cl
InChIInChI=1S/C21H20FN5O2S.ClH/c1-24-19(28)12-3-5-14(15(22)9-12)16-11-27-17-6-4-13(20(29)25-8-2-7-23)10-18(17)30-21(27)26-16;/h3-6,9-11H,2,7-8,23H2,1H3,(H,24,28)(H,25,29);1H
InChIKeyDSCHDQQSIXTOIV-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.22
Rot. Bonds6

About N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride

N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride (PubChem CID 166039236) has the molecular formula C21H21ClFN5O2S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
PubChem CID166039236
Molecular FormulaC21H21ClFN5O2S
Molecular Weight461.95 g/mol
Exact Mass461.11
IUPAC NameN-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN)ccc23)c(F)c1.Cl
InChIInChI=1S/C21H20FN5O2S.ClH/c1-24-19(28)12-3-5-14(15(22)9-12)16-11-27-17-6-4-13(20(29)25-8-2-7-23)10-18(17)30-21(27)26-16;/h3-6,9-11H,2,7-8,23H2,1H3,(H,24,28)(H,25,29);1H
InChIKeyDSCHDQQSIXTOIV-UHFFFAOYSA-N
XLogP3.22
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride 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

2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 175929069
2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571788
4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluoro-N-methylbenzamide
CID 167633099
2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571912
N-[3-(diethylamino)propyl]-2-(3-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571962
2-(2,4-dimethylphenyl)-N-(2-methoxyethyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523855
2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
CID 170717371
2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 166039339
2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523788
2-(2-fluoro-4-morpholin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
CID 170717685
2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen
CID 170717575
N-[3-(6-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 166039347

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride (CID 166039236) is N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN)ccc23)c(F)c1.Cl.
What is the InChIKey of N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride?
The InChIKey is DSCHDQQSIXTOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S.ClH/c1-24-19(28)12-3-5-14(15(22)9-12)16-11-27-17-6-4-13(20(29)25-8-2-7-23)10-18(17)30-21(27)26-16;/h3-6,9-11H,2,7-8,23H2,1H3,(H,24,28)(H,25,29);1H.
What are the key properties of N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride?
N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride has a molecular weight of 461.95 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride is sourced from PubChem (CID 166039236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).