2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride

C16H15Cl3FN3OS2 — CID 12006157

IUPAC2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C16H14Cl2FN3OS2.ClH/c1-21(2)5-6-22(15(23)10-8-13(17)25-14(10)18)16-20-11-4-3-9(19)7-12(11)24-16;/h3-4,7-8H,5-6H2,1-2H3;1H
InChIKeyMUDRISXKALWCQR-UHFFFAOYSA-N
MW454.81 g/mol
LogP5.43
Rot. Bonds5

About 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride

2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride (PubChem CID 12006157) has the molecular formula C16H15Cl3FN3OS2 and a molecular weight of 454.81 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
PubChem CID12006157
Molecular FormulaC16H15Cl3FN3OS2
Molecular Weight454.81 g/mol
Exact Mass452.97
IUPAC Name2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C16H14Cl2FN3OS2.ClH/c1-21(2)5-6-22(15(23)10-8-13(17)25-14(10)18)16-20-11-4-3-9(19)7-12(11)24-16;/h3-4,7-8H,5-6H2,1-2H3;1H
InChIKeyMUDRISXKALWCQR-UHFFFAOYSA-N
XLogP5.43
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride with MolForge

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Related Compounds

3-(6-Fluorobenzo[d]thiazol-2-yl)-2-(2,6-dichlorophenyl)thiazolidin-4-one (9)
CID 71521915
3-chloro-N-(3-(dimethylamino)propyl)-N-(4-fluorobenzo[d]thiazol-2-yl)benzo[b]thiophene-2-carboxamide hydrochloride
CID 12005799
(E)-N-(2-(dimethylamino)ethyl)-N-(6-ethylbenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761833
(E)-N-(2-(diethylamino)ethyl)-N-(6-fluorobenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761861
(E)-N-(2-(diethylamino)ethyl)-N-(6-methylbenzo[d]thiazol-2-yl)-3-(thiophen-2-yl)acrylamide hydrochloride
CID 24761872
[4-(1,3-Benzothiazol-2-yl)piperazino](4-chlorophenyl)methanone
CID 1484935
N-(1,3-benzothiazol-2-yl)-5-chlorothiophene-2-carboxamide
CID 2414873
N-(4-chlorobenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 16032368
5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 2330197
(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2461074
(2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2559767
(4-(Benzo[d]thiazol-2-yl)piperazin-1-yl)(5-chlorothiophen-2-yl)methanone
CID 5310198

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride?
The IUPAC name of 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride (CID 12006157) is 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride is CN(C)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride?
The InChIKey is MUDRISXKALWCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN3OS2.ClH/c1-21(2)5-6-22(15(23)10-8-13(17)25-14(10)18)16-20-11-4-3-9(19)7-12(11)24-16;/h3-4,7-8H,5-6H2,1-2H3;1H.
What are the key properties of 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride?
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride has a molecular weight of 454.81 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 12006157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).