N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide

C25H22F3N3O4S2 — CID 54108388

IUPACN-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)c3cccs3)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1
InChIInChI=1S/C25H22F3N3O4S2/c1-3-20-22(16-8-11-18(19(13-16)34-2)35-25(26,27)28)30-31(24(33)37-20)14-15-6-9-17(10-7-15)29-23(32)21-5-4-12-36-21/h4-13,20H,3,14H2,1-2H3,(H,29,32)
InChIKeyNFIXNQYUPXDHSF-UHFFFAOYSA-N
MW549.60 g/mol
LogP6.76
Rot. Bonds8

About N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide

N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 54108388) has the molecular formula C25H22F3N3O4S2 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
PubChem CID54108388
Molecular FormulaC25H22F3N3O4S2
Molecular Weight549.60 g/mol
Exact Mass549.10
IUPAC NameN-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)c3cccs3)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1
InChIInChI=1S/C25H22F3N3O4S2/c1-3-20-22(16-8-11-18(19(13-16)34-2)35-25(26,27)28)30-31(24(33)37-20)14-15-6-9-17(10-7-15)29-23(32)21-5-4-12-36-21/h4-13,20H,3,14H2,1-2H3,(H,29,32)
InChIKeyNFIXNQYUPXDHSF-UHFFFAOYSA-N
XLogP6.76
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide (CID 54108388) is N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide is CCC1SC(=O)N(Cc2ccc(NC(=O)c3cccs3)cc2)N=C1c1ccc(OC(F)(F)F)c(OC)c1.
What is the InChIKey of N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is NFIXNQYUPXDHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S2/c1-3-20-22(16-8-11-18(19(13-16)34-2)35-25(26,27)28)30-31(24(33)37-20)14-15-6-9-17(10-7-15)29-23(32)21-5-4-12-36-21/h4-13,20H,3,14H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?
N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 54108388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).