3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide

C25H18F3N5O2S — CID 122521203

IUPAC3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C4=Nc5cscc5NC(=O)C4)cc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H18F3N5O2S/c1-14-10-33(13-29-14)19-7-16(6-17(8-19)25(26,27)28)24(35)30-18-4-2-15(3-5-18)20-9-23(34)32-22-12-36-11-21(22)31-20/h2-8,10-13H,9H2,1H3,(H,30,35)(H,32,34)
InChIKeyNSGOVSHDCKPERE-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.98
Rot. Bonds4

About 3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide

3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 122521203) has the molecular formula C25H18F3N5O2S and a molecular weight of 509.51 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
PubChem CID122521203
Molecular FormulaC25H18F3N5O2S
Molecular Weight509.51 g/mol
Exact Mass509.11
IUPAC Name3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C4=Nc5cscc5NC(=O)C4)cc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H18F3N5O2S/c1-14-10-33(13-29-14)19-7-16(6-17(8-19)25(26,27)28)24(35)30-18-4-2-15(3-5-18)20-9-23(34)32-22-12-36-11-21(22)31-20/h2-8,10-13H,9H2,1H3,(H,30,35)(H,32,34)
InChIKeyNSGOVSHDCKPERE-UHFFFAOYSA-N
XLogP5.98
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 122521206
N-hydroxy-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 122698167
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
3-(4-methylimidazol-1-yl)-N-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 155565320
N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 11684823
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate
CID 137353680
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 88919265
3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
CID 11534563
N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 162621949
methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate
CID 66676119

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide (CID 122521203) is 3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C4=Nc5cscc5NC(=O)C4)cc3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is NSGOVSHDCKPERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2S/c1-14-10-33(13-29-14)19-7-16(6-17(8-19)25(26,27)28)24(35)30-18-4-2-15(3-5-18)20-9-23(34)32-22-12-36-11-21(22)31-20/h2-8,10-13H,9H2,1H3,(H,30,35)(H,32,34).
What are the key properties of 3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide?
3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 509.51 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 122521203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).