N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide

C23H14ClF6N3OS — CID 43967052

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C23H14ClF6N3OS/c1-12-4-5-17(24)19-18(12)32-21(35-19)33(11-13-3-2-6-31-10-13)20(34)14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h2-10H,11H2,1H3
InChIKeyFMFNYBHINXYULL-UHFFFAOYSA-N
MW529.89 g/mol
LogP7.54
Rot. Bonds4

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 43967052) has the molecular formula C23H14ClF6N3OS and a molecular weight of 529.89 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID43967052
Molecular FormulaC23H14ClF6N3OS
Molecular Weight529.89 g/mol
Exact Mass529.05
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C23H14ClF6N3OS/c1-12-4-5-17(24)19-18(12)32-21(35-19)33(11-13-3-2-6-31-10-13)20(34)14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h2-10H,11H2,1H3
InChIKeyFMFNYBHINXYULL-UHFFFAOYSA-N
XLogP7.54
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.89
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 16952609
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43966546
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 43967915
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,6-dimethoxy-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 43967912
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967045
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41117798
4-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 41019013
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319188
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319190
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966663
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115770
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 43968196

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide (CID 43967052) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is FMFNYBHINXYULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF6N3OS/c1-12-4-5-17(24)19-18(12)32-21(35-19)33(11-13-3-2-6-31-10-13)20(34)14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h2-10H,11H2,1H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 529.89 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 43967052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).