N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide

C20H16ClF6N3OS — CID 43961226

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H16ClF6N3OS/c1-29(2)5-6-30(18-28-15-4-3-14(21)10-16(15)32-18)17(31)11-7-12(19(22,23)24)9-13(8-11)20(25,26)27/h3-4,7-10H,5-6H2,1-2H3
InChIKeyKHFSARICYPHRDA-UHFFFAOYSA-N
MW495.88 g/mol
LogP6.20
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 43961226) has the molecular formula C20H16ClF6N3OS and a molecular weight of 495.88 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID43961226
Molecular FormulaC20H16ClF6N3OS
Molecular Weight495.88 g/mol
Exact Mass495.06
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H16ClF6N3OS/c1-29(2)5-6-30(18-28-15-4-3-14(21)10-16(15)32-18)17(31)11-7-12(19(22,23)24)9-13(8-11)20(25,26)27/h3-4,7-10H,5-6H2,1-2H3
InChIKeyKHFSARICYPHRDA-UHFFFAOYSA-N
XLogP6.20
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.88
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 43963354
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]quinoxaline-6-carboxamide
CID 43961902
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide
CID 7507632
3,5-dichloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41347064
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 7208073
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 7512181
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]quinoxaline-6-carboxamide
CID 43964958
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-2-carboxamide
CID 43963640
4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923262
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958602
4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947181
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 43961894

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 43961226) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide is CN(C)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is KHFSARICYPHRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF6N3OS/c1-29(2)5-6-30(18-28-15-4-3-14(21)10-16(15)32-18)17(31)11-7-12(19(22,23)24)9-13(8-11)20(25,26)27/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 495.88 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 43961226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).