N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide

C27H22F3N5O2S — CID 68643737

IUPACN-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2cc(C3=NN(CCNC(=O)c4ccccc4)C(=O)SC3)ccc21
InChIInChI=1S/C27H22F3N5O2S/c1-34-23-11-10-18(15-21(23)32-24(34)19-8-5-9-20(14-19)27(28,29)30)22-16-38-26(37)35(33-22)13-12-31-25(36)17-6-3-2-4-7-17/h2-11,14-15H,12-13,16H2,1H3,(H,31,36)
InChIKeySTHWTFNFPOVUSP-UHFFFAOYSA-N
MW537.57 g/mol
LogP5.56
Rot. Bonds6

About N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide

N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide (PubChem CID 68643737) has the molecular formula C27H22F3N5O2S and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide
PubChem CID68643737
Molecular FormulaC27H22F3N5O2S
Molecular Weight537.57 g/mol
Exact Mass537.14
IUPAC NameN-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2cc(C3=NN(CCNC(=O)c4ccccc4)C(=O)SC3)ccc21
InChIInChI=1S/C27H22F3N5O2S/c1-34-23-11-10-18(15-21(23)32-24(34)19-8-5-9-20(14-19)27(28,29)30)22-16-38-26(37)35(33-22)13-12-31-25(36)17-6-3-2-4-7-17/h2-11,14-15H,12-13,16H2,1H3,(H,31,36)
InChIKeySTHWTFNFPOVUSP-UHFFFAOYSA-N
XLogP5.56
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide (CID 68643737) is N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide is Cn1c(-c2cccc(C(F)(F)F)c2)nc2cc(C3=NN(CCNC(=O)c4ccccc4)C(=O)SC3)ccc21.
What is the InChIKey of N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide?
The InChIKey is STHWTFNFPOVUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2S/c1-34-23-11-10-18(15-21(23)32-24(34)19-8-5-9-20(14-19)27(28,29)30)22-16-38-26(37)35(33-22)13-12-31-25(36)17-6-3-2-4-7-17/h2-11,14-15H,12-13,16H2,1H3,(H,31,36).
What are the key properties of N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide?
N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide has a molecular weight of 537.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 68643737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).