2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

C19H19Cl2F2N3OS — CID 44931448

IUPAC2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccccc1Cl)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C19H18ClF2N3OS.ClH/c1-24(2)8-5-9-25(18(26)13-6-3-4-7-14(13)20)19-23-17-15(22)10-12(21)11-16(17)27-19;/h3-4,6-7,10-11H,5,8-9H2,1-2H3;1H
InChIKeyNHLPAJVZYNQRRH-UHFFFAOYSA-N
MW446.35 g/mol
LogP5.25
Rot. Bonds6

About 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (PubChem CID 44931448) has the molecular formula C19H19Cl2F2N3OS and a molecular weight of 446.35 g/mol. Its IUPAC name is 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
PubChem CID44931448
Molecular FormulaC19H19Cl2F2N3OS
Molecular Weight446.35 g/mol
Exact Mass445.06
IUPAC Name2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccccc1Cl)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C19H18ClF2N3OS.ClH/c1-24(2)8-5-9-25(18(26)13-6-3-4-7-14(13)20)19-23-17-15(22)10-12(21)11-16(17)27-19;/h3-4,6-7,10-11H,5,8-9H2,1-2H3;1H
InChIKeyNHLPAJVZYNQRRH-UHFFFAOYSA-N
XLogP5.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxybenzamide
CID 43964411
5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 43964716
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
CID 7512981
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935945
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41348722
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride
CID 44931499
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 7489916
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
CID 44927371
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 16799144
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]cyclopentanecarboxamide
CID 43964660
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 7511135
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-1-carboxamide;hydrochloride
CID 44930542

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The IUPAC name of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (CID 44931448) is 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is CN(C)CCCN(C(=O)c1ccccc1Cl)c1nc2c(F)cc(F)cc2s1.Cl.
What is the InChIKey of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
The InChIKey is NHLPAJVZYNQRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3OS.ClH/c1-24(2)8-5-9-25(18(26)13-6-3-4-7-14(13)20)19-23-17-15(22)10-12(21)11-16(17)27-19;/h3-4,6-7,10-11H,5,8-9H2,1-2H3;1H.
What are the key properties of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride has a molecular weight of 446.35 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is sourced from PubChem (CID 44931448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).