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

C24H16F3N5O2S — CID 134229728

IUPACN-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1CC(c2ccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)cc2)=Nc2cscc2N1
InChIInChI=1S/C24H16F3N5O2S/c25-24(26,27)22-17(11-28-32(22)16-4-2-1-3-5-16)23(34)29-15-8-6-14(7-9-15)18-10-21(33)31-20-13-35-12-19(20)30-18/h1-9,11-13H,10H2,(H,29,34)(H,31,33)
InChIKeyFOHUGPMFGWNRHB-UHFFFAOYSA-N
MW495.49 g/mol
LogP5.67
Rot. Bonds4

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

N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134229728) has the molecular formula C24H16F3N5O2S and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134229728
Molecular FormulaC24H16F3N5O2S
Molecular Weight495.49 g/mol
Exact Mass495.10
IUPAC NameN-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1CC(c2ccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)cc2)=Nc2cscc2N1
InChIInChI=1S/C24H16F3N5O2S/c25-24(26,27)22-17(11-28-32(22)16-4-2-1-3-5-16)23(34)29-15-8-6-14(7-9-15)18-10-21(33)31-20-13-35-12-19(20)30-18/h1-9,11-13H,10H2,(H,29,34)(H,31,33)
InChIKeyFOHUGPMFGWNRHB-UHFFFAOYSA-N
XLogP5.67
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134229728) is N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C1CC(c2ccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)cc2)=Nc2cscc2N1.
What is the InChIKey of N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FOHUGPMFGWNRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O2S/c25-24(26,27)22-17(11-28-32(22)16-4-2-1-3-5-16)23(34)29-15-8-6-14(7-9-15)18-10-21(33)31-20-13-35-12-19(20)30-18/h1-9,11-13H,10H2,(H,29,34)(H,31,33).
What are the key properties of N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134229728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).