2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C21H21Cl2F2N3O2S — CID 44935945

IUPAC2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H20ClF2N3O2S.ClH/c22-16-5-2-1-4-15(16)20(28)27(7-3-6-26-8-10-29-11-9-26)21-25-19-17(24)12-14(23)13-18(19)30-21;/h1-2,4-5,12-13H,3,6-11H2;1H
InChIKeyIETQGZQIRDETHX-UHFFFAOYSA-N
MW488.39 g/mol
LogP5.02
Rot. Bonds6

About 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44935945) has the molecular formula C21H21Cl2F2N3O2S and a molecular weight of 488.39 g/mol. Its IUPAC name is 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44935945
Molecular FormulaC21H21Cl2F2N3O2S
Molecular Weight488.39 g/mol
Exact Mass487.07
IUPAC Name2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1ccccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H20ClF2N3O2S.ClH/c22-16-5-2-1-4-15(16)20(28)27(7-3-6-26-8-10-29-11-9-26)21-25-19-17(24)12-14(23)13-18(19)30-21;/h1-2,4-5,12-13H,3,6-11H2;1H
InChIKeyIETQGZQIRDETHX-UHFFFAOYSA-N
XLogP5.02
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936018
2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071851
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
CID 29071916
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44935950
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44931448
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934742
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide
CID 30515997
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 18581832
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43999250
4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999255
2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072290
2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069473

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44935945) is 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cl.O=C(c1ccccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is IETQGZQIRDETHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2S.ClH/c22-16-5-2-1-4-15(16)20(28)27(7-3-6-26-8-10-29-11-9-26)21-25-19-17(24)12-14(23)13-18(19)30-21;/h1-2,4-5,12-13H,3,6-11H2;1H.
What are the key properties of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 488.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44935945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).