N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide

C27H24F3N5O2S — CID 91328302

IUPACN-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2cc(N3CSC(=O)N(CCNC(=O)c4ccccc4)C3)ccc21
InChIInChI=1S/C27H24F3N5O2S/c1-33-23-11-10-21(15-22(23)32-24(33)19-8-5-9-20(14-19)27(28,29)30)35-16-34(26(37)38-17-35)13-12-31-25(36)18-6-3-2-4-7-18/h2-11,14-15H,12-13,16-17H2,1H3,(H,31,36)
InChIKeyJIUNLPJWOJHVLU-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.58
Rot. Bonds6

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

N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide (PubChem CID 91328302) has the molecular formula C27H24F3N5O2S and a molecular weight of 539.58 g/mol. Its IUPAC name is N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide
PubChem CID91328302
Molecular FormulaC27H24F3N5O2S
Molecular Weight539.58 g/mol
Exact Mass539.16
IUPAC NameN-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc2cc(N3CSC(=O)N(CCNC(=O)c4ccccc4)C3)ccc21
InChIInChI=1S/C27H24F3N5O2S/c1-33-23-11-10-21(15-22(23)32-24(33)19-8-5-9-20(14-19)27(28,29)30)35-16-34(26(37)38-17-35)13-12-31-25(36)18-6-3-2-4-7-18/h2-11,14-15H,12-13,16-17H2,1H3,(H,31,36)
InChIKeyJIUNLPJWOJHVLU-UHFFFAOYSA-N
XLogP5.58
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.58
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-1,3,5-thiadiazinan-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide (CID 91328302) is N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide is Cn1c(-c2cccc(C(F)(F)F)c2)nc2cc(N3CSC(=O)N(CCNC(=O)c4ccccc4)C3)ccc21.
What is the InChIKey of N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide?
The InChIKey is JIUNLPJWOJHVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2S/c1-33-23-11-10-21(15-22(23)32-24(33)19-8-5-9-20(14-19)27(28,29)30)35-16-34(26(37)38-17-35)13-12-31-25(36)18-6-3-2-4-7-18/h2-11,14-15H,12-13,16-17H2,1H3,(H,31,36).
What are the key properties of N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide?
N-[2-[5-[1-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-2-oxo-1,3,5-thiadiazinan-3-yl]ethyl]benzamide has a molecular weight of 539.58 g/mol, XLogP of 5.58, 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-1,3,5-thiadiazinan-3-yl]ethyl]benzamide is sourced from PubChem (CID 91328302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).