N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide

C21H21ClF3N3O2S — CID 41076614

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H21ClF3N3O2S/c1-27(2)10-5-11-28(19(29)13-6-4-7-14(12-13)21(23,24)25)20-26-17-16(30-3)9-8-15(22)18(17)31-20/h4,6-9,12H,5,10-11H2,1-3H3
InChIKeyLPFFRDNKHAWLSZ-UHFFFAOYSA-N
MW471.93 g/mol
LogP5.58
Rot. Bonds7

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide (PubChem CID 41076614) has the molecular formula C21H21ClF3N3O2S and a molecular weight of 471.93 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide
PubChem CID41076614
Molecular FormulaC21H21ClF3N3O2S
Molecular Weight471.93 g/mol
Exact Mass471.10
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H21ClF3N3O2S/c1-27(2)10-5-11-28(19(29)13-6-4-7-14(12-13)21(23,24)25)20-26-17-16(30-3)9-8-15(22)18(17)31-20/h4,6-9,12H,5,10-11H2,1-3H3
InChIKeyLPFFRDNKHAWLSZ-UHFFFAOYSA-N
XLogP5.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.93
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 41076545
3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995045
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
CID 43964682
2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995034
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide
CID 41076672
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
CID 43964654
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41075996
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 41076274
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959400
5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964705

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide (CID 41076614) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide is COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LPFFRDNKHAWLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2S/c1-27(2)10-5-11-28(19(29)13-6-4-7-14(12-13)21(23,24)25)20-26-17-16(30-3)9-8-15(22)18(17)31-20/h4,6-9,12H,5,10-11H2,1-3H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide has a molecular weight of 471.93 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 41076614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).