N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide

C21H17F4N3OS — CID 91159836

IUPACN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNC(=O)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C21H17F4N3OS/c1-10-3-5-14(22)18-17(10)13(11(2)27-18)7-8-26-19(29)20-28-15-9-12(21(23,24)25)4-6-16(15)30-20/h3-6,9,27H,7-8H2,1-2H3,(H,26,29)
InChIKeyVDGGWQGDEQCPIE-UHFFFAOYSA-N
MW435.45 g/mol
LogP5.52
Rot. Bonds4

About N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide

N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 91159836) has the molecular formula C21H17F4N3OS and a molecular weight of 435.45 g/mol. Its IUPAC name is N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID91159836
Molecular FormulaC21H17F4N3OS
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC NameN-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
SMILESCc1[nH]c2c(F)ccc(C)c2c1CCNC(=O)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C21H17F4N3OS/c1-10-3-5-14(22)18-17(10)13(11(2)27-18)7-8-26-19(29)20-28-15-9-12(21(23,24)25)4-6-16(15)30-20/h3-6,9,27H,7-8H2,1-2H3,(H,26,29)
InChIKeyVDGGWQGDEQCPIE-UHFFFAOYSA-N
XLogP5.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide (CID 91159836) is N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide is Cc1[nH]c2c(F)ccc(C)c2c1CCNC(=O)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is VDGGWQGDEQCPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3OS/c1-10-3-5-14(22)18-17(10)13(11(2)27-18)7-8-26-19(29)20-28-15-9-12(21(23,24)25)4-6-16(15)30-20/h3-6,9,27H,7-8H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide?
N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 91159836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).