N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride

C22H23ClF3N3O3S — CID 44933125

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(C(F)(F)F)c3)nc2c1.Cl
InChIInChI=1S/C22H22F3N3O3S.ClH/c1-30-17-5-6-19-18(14-17)26-21(32-19)28(8-7-27-9-11-31-12-10-27)20(29)15-3-2-4-16(13-15)22(23,24)25;/h2-6,13-14H,7-12H2,1H3;1H
InChIKeyVCTNABLZSNOITA-UHFFFAOYSA-N
MW501.96 g/mol
LogP4.72
Rot. Bonds6

About N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 44933125) has the molecular formula C22H23ClF3N3O3S and a molecular weight of 501.96 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID44933125
Molecular FormulaC22H23ClF3N3O3S
Molecular Weight501.96 g/mol
Exact Mass501.11
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(C(F)(F)F)c3)nc2c1.Cl
InChIInChI=1S/C22H22F3N3O3S.ClH/c1-30-17-5-6-19-18(14-17)26-21(32-19)28(8-7-27-9-11-31-12-10-27)20(29)15-3-2-4-16(13-15)22(23,24)25;/h2-6,13-14H,7-12H2,1H3;1H
InChIKeyVCTNABLZSNOITA-UHFFFAOYSA-N
XLogP4.72
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.96
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 121046548
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43997556
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 16813090
4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933120
3-butoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319384
3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137772
3,5-dichloro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 43998029
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615588
4-chloro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137744
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44947920
3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622633
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride (CID 44933125) is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride is COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(C(F)(F)F)c3)nc2c1.Cl.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is VCTNABLZSNOITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S.ClH/c1-30-17-5-6-19-18(14-17)26-21(32-19)28(8-7-27-9-11-31-12-10-27)20(29)15-3-2-4-16(13-15)22(23,24)25;/h2-6,13-14H,7-12H2,1H3;1H.
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride?
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 501.96 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 44933125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).