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

C24H24ClF6N3O3S — CID 121046548

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1.Cl
InChIInChI=1S/C24H23F6N3O3S.ClH/c1-35-18-3-4-20-19(14-18)31-22(37-20)33(6-2-5-32-7-9-36-10-8-32)21(34)15-11-16(23(25,26)27)13-17(12-15)24(28,29)30;/h3-4,11-14H,2,5-10H2,1H3;1H
InChIKeyGCJNDXOSIGKDRG-UHFFFAOYSA-N
MW583.98 g/mol
LogP6.13
Rot. Bonds7

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

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride (PubChem CID 121046548) has the molecular formula C24H24ClF6N3O3S and a molecular weight of 583.98 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
PubChem CID121046548
Molecular FormulaC24H24ClF6N3O3S
Molecular Weight583.98 g/mol
Exact Mass583.11
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
SMILESCOc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1.Cl
InChIInChI=1S/C24H23F6N3O3S.ClH/c1-35-18-3-4-20-19(14-18)31-22(37-20)33(6-2-5-32-7-9-36-10-8-32)21(34)15-11-16(23(25,26)27)13-17(12-15)24(28,29)30;/h3-4,11-14H,2,5-10H2,1H3;1H
InChIKeyGCJNDXOSIGKDRG-UHFFFAOYSA-N
XLogP6.13
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.98
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44933125
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)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615588
N-(5-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070020
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-propan-2-yloxybenzamide
CID 29070107
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44934932
4-tert-butyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935346
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070177
3,5-dichloro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 43998029
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935685
N-(5-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070132
3-butoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070055

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride (CID 121046548) is N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride is COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1.Cl.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is GCJNDXOSIGKDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O3S.ClH/c1-35-18-3-4-20-19(14-18)31-22(37-20)33(6-2-5-32-7-9-36-10-8-32)21(34)15-11-16(23(25,26)27)13-17(12-15)24(28,29)30;/h3-4,11-14H,2,5-10H2,1H3;1H.
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride?
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 583.98 g/mol, XLogP of 6.13, 7 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-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 121046548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).