1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

C27H23F3N4O3S — CID 167496684

IUPAC1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESO=C(N1CCS(=O)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H23F3N4O3S/c28-27(29,30)25-32-31-24(37-25)22-8-6-19(7-9-22)18-34(26(35)33-14-16-38(36)17-15-33)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2
InChIKeyMGYGAALEMJCVCR-UHFFFAOYSA-N
MW540.57 g/mol
LogP5.61
Rot. Bonds5

About 1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 167496684) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is 1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
PubChem CID167496684
Molecular FormulaC27H23F3N4O3S
Molecular Weight540.57 g/mol
Exact Mass540.14
IUPAC Name1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
SMILESO=C(N1CCS(=O)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H23F3N4O3S/c28-27(29,30)25-32-31-24(37-25)22-8-6-19(7-9-22)18-34(26(35)33-14-16-38(36)17-15-33)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2
InChIKeyMGYGAALEMJCVCR-UHFFFAOYSA-N
XLogP5.61
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The IUPAC name of 1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 167496684) is 1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for 1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The canonical SMILES for 1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is O=C(N1CCS(=O)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
The InChIKey is MGYGAALEMJCVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c28-27(29,30)25-32-31-24(37-25)22-8-6-19(7-9-22)18-34(26(35)33-14-16-38(36)17-15-33)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2.
What are the key properties of 1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?
1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(4-phenylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 167496684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).