2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide

C22H22F3N3O3S2 — CID 90602545

IUPAC2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
SMILESCSc1ccccc1C(=O)N(CCN1CCOCC1)c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C22H22F3N3O3S2/c1-32-18-5-3-2-4-16(18)20(29)28(9-8-27-10-12-30-13-11-27)21-26-17-7-6-15(14-19(17)33-21)31-22(23,24)25/h2-7,14H,8-13H2,1H3
InChIKeyUAPZEYCAOQITMO-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.90
Rot. Bonds7

About 2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide

2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 90602545) has the molecular formula C22H22F3N3O3S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
PubChem CID90602545
Molecular FormulaC22H22F3N3O3S2
Molecular Weight497.56 g/mol
Exact Mass497.11
IUPAC Name2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
SMILESCSc1ccccc1C(=O)N(CCN1CCOCC1)c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C22H22F3N3O3S2/c1-32-18-5-3-2-4-16(18)20(29)28(9-8-27-10-12-30-13-11-27)21-26-17-7-6-15(14-19(17)33-21)31-22(23,24)25/h2-7,14H,8-13H2,1H3
InChIKeyUAPZEYCAOQITMO-UHFFFAOYSA-N
XLogP4.90
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278473
2-methyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 90602564
2-(4-ethylphenyl)-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602556
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071769
N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopentanecarboxamide
CID 90602587
N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602586
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 18583161
N-(1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934267
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625
2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide
CID 29137942
3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622633
methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997854

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide (CID 90602545) is 2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide is CSc1ccccc1C(=O)N(CCN1CCOCC1)c1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is UAPZEYCAOQITMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S2/c1-32-18-5-3-2-4-16(18)20(29)28(9-8-27-10-12-30-13-11-27)21-26-17-7-6-15(14-19(17)33-21)31-22(23,24)25/h2-7,14H,8-13H2,1H3.
What are the key properties of 2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?
2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 497.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 90602545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).