N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride

C21H25ClFN3OS — CID 12005997

IUPACN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCN(C)CCCN(C(=O)CCc1ccccc1)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C21H24FN3OS.ClH/c1-24(2)14-7-15-25(19(26)13-12-16-8-4-3-5-9-16)21-23-20-17(22)10-6-11-18(20)27-21;/h3-6,8-11H,7,12-15H2,1-2H3;1H
InChIKeyWVHISTLNUZYZLU-UHFFFAOYSA-N
MW421.97 g/mol
LogP4.77
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (PubChem CID 12005997) has the molecular formula C21H25ClFN3OS and a molecular weight of 421.97 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
PubChem CID12005997
Molecular FormulaC21H25ClFN3OS
Molecular Weight421.97 g/mol
Exact Mass421.14
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCN(C)CCCN(C(=O)CCc1ccccc1)c1nc2c(F)cccc2s1.Cl
InChIInChI=1S/C21H24FN3OS.ClH/c1-24(2)14-7-15-25(19(26)13-12-16-8-4-3-5-9-16)21-23-20-17(22)10-6-11-18(20)27-21;/h3-6,8-11H,7,12-15H2,1-2H3;1H
InChIKeyWVHISTLNUZYZLU-UHFFFAOYSA-N
XLogP4.77
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-2-Benzothiazolylbenzeneacetamide
CID 591403
Benzamide, N-2-benzothiazolyl-4-fluoro-
CID 749175
3(2H)-Pyridazinone, 4,5-dihydro-2-(2-benzothiazolyl)-6-phenyl-
CID 364042
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 7163152
N-(4-methylbenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 16032589
N-(1,3-Benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 591698
N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 953496
N-(1,3-Benzothiazol-2-YL)-2-fluorobenzamide
CID 717947
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 889037
3-chloro-N-(3-(dimethylamino)propyl)-N-(4-fluorobenzo[d]thiazol-2-yl)benzo[b]thiophene-2-carboxamide hydrochloride
CID 12005799
N-(4,6-difluorobenzo[d]thiazol-2-yl)-3-phenylpropanamide
CID 2409677
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 3284375

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (CID 12005997) is N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is CN(C)CCCN(C(=O)CCc1ccccc1)c1nc2c(F)cccc2s1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The InChIKey is WVHISTLNUZYZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS.ClH/c1-24(2)14-7-15-25(19(26)13-12-16-8-4-3-5-9-16)21-23-20-17(22)10-6-11-18(20)27-21;/h3-6,8-11H,7,12-15H2,1-2H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride has a molecular weight of 421.97 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 12005997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).