2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride

C46H42Cl4F6N8O6S4 — CID 167689000

IUPAC2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride
SMILESCN(C)C(=O)c1ccc(-c2nnc(C3=CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.Cl.O=S(=O)(Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20ClF3N4O3S2.C16H17ClN4OS.C7H4ClF3O2S.ClH/c1-30(2)22(32)16-8-7-15(13-18(16)24)21-29-28-20(35-21)14-9-11-31(12-10-14)36(33,34)19-6-4-3-5-17(19)23(25,26)27;1-21(2)16(22)12-4-3-11(9-13(12)17)15-20-19-14(23-15)10-5-7-18-8-6-10;8-14(12,13)6-4-2-1-3-5(6)7(9,10)11;/h3-9,13H,10-12H2,1-2H3;3-5,9,18H,6-8H2,1-2H3;1-4H;1H
InChIKeyFBJSUKUPGWGTCN-UHFFFAOYSA-N
MW1186.96 g/mol
LogP11.05
Rot. Bonds9

About 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride

2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride (PubChem CID 167689000) has the molecular formula C46H42Cl4F6N8O6S4 and a molecular weight of 1186.96 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride
PubChem CID167689000
Molecular FormulaC46H42Cl4F6N8O6S4
Molecular Weight1186.96 g/mol
Exact Mass1184.08
IUPAC Name2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride
SMILESCN(C)C(=O)c1ccc(-c2nnc(C3=CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.Cl.O=S(=O)(Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20ClF3N4O3S2.C16H17ClN4OS.C7H4ClF3O2S.ClH/c1-30(2)22(32)16-8-7-15(13-18(16)24)21-29-28-20(35-21)14-9-11-31(12-10-14)36(33,34)19-6-4-3-5-17(19)23(25,26)27;1-21(2)16(22)12-4-3-11(9-13(12)17)15-20-19-14(23-15)10-5-7-18-8-6-10;8-14(12,13)6-4-2-1-3-5(6)7(9,10)11;/h3-9,13H,10-12H2,1-2H3;3-5,9,18H,6-8H2,1-2H3;1-4H;1H
InChIKeyFBJSUKUPGWGTCN-UHFFFAOYSA-N
XLogP11.05
TPSA175.73 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.96
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride with MolForge

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Related Compounds

CID 166030705
CID 166030705
CID 167548008
CID 167548008
CID 167565669
CID 167565669
CID 167646909
CID 167646909
CID 167594667
CID 167594667
CID 167605714
CID 167605714
CID 167622406
CID 167622406
CID 167703826
CID 167703826

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride (CID 167689000) is 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride is CN(C)C(=O)c1ccc(-c2nnc(C3=CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)s2)cc1Cl.CN(C)C(=O)c1ccc(-c2nnc(C3=CCNCC3)s2)cc1Cl.Cl.O=S(=O)(Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride?
The InChIKey is FBJSUKUPGWGTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3S2.C16H17ClN4OS.C7H4ClF3O2S.ClH/c1-30(2)22(32)16-8-7-15(13-18(16)24)21-29-28-20(35-21)14-9-11-31(12-10-14)36(33,34)19-6-4-3-5-17(19)23(25,26)27;1-21(2)16(22)12-4-3-11(9-13(12)17)15-20-19-14(23-15)10-5-7-18-8-6-10;8-14(12,13)6-4-2-1-3-5(6)7(9,10)11;/h3-9,13H,10-12H2,1-2H3;3-5,9,18H,6-8H2,1-2H3;1-4H;1H.
What are the key properties of 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride?
2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride has a molecular weight of 1186.96 g/mol, XLogP of 11.05, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide;2-chloro-N,N-dimethyl-4-[5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3,4-thiadiazol-2-yl]benzamide;2-(trifluoromethyl)benzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 167689000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).