N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride

C19H26ClN5O2S — CID 45284101

IUPACN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccn(C)n3)nc12.Cl
InChIInChI=1S/C19H25N5O2S.ClH/c1-5-26-15-8-6-9-16-17(15)20-19(27-16)24(12-7-11-22(2)3)18(25)14-10-13-23(4)21-14;/h6,8-10,13H,5,7,11-12H2,1-4H3;1H
InChIKeyOCPKMQJFXAGISU-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.45
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride (PubChem CID 45284101) has the molecular formula C19H26ClN5O2S and a molecular weight of 423.97 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride
PubChem CID45284101
Molecular FormulaC19H26ClN5O2S
Molecular Weight423.97 g/mol
Exact Mass423.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccn(C)n3)nc12.Cl
InChIInChI=1S/C19H25N5O2S.ClH/c1-5-26-15-8-6-9-16-17(15)20-19(27-16)24(12-7-11-22(2)3)18(25)14-10-13-23(4)21-14;/h6,8-10,13H,5,7,11-12H2,1-4H3;1H
InChIKeyOCPKMQJFXAGISU-UHFFFAOYSA-N
XLogP3.45
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylamino)propyl]-4-ethoxy-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930385
4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512370
methyl 4-[3-(dimethylamino)propyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347537
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide;hydrochloride
CID 44930384
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 7512408
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577283
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18564010
N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 51525671
N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 51525672
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide chloride
CID 53351116
4-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923728

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride (CID 45284101) is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride is CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccn(C)n3)nc12.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride?
The InChIKey is OCPKMQJFXAGISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S.ClH/c1-5-26-15-8-6-9-16-17(15)20-19(27-16)24(12-7-11-22(2)3)18(25)14-10-13-23(4)21-14;/h6,8-10,13H,5,7,11-12H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride has a molecular weight of 423.97 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 45284101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).