N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide

C25H29F2N3O4S — CID 19357864

IUPACN-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)C(C)(C)C)cc2)N=C1c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C25H29F2N3O4S/c1-6-20-21(16-9-12-18(34-23(26)27)19(13-16)33-5)29-30(24(32)35-20)14-15-7-10-17(11-8-15)28-22(31)25(2,3)4/h7-13,20,23H,6,14H2,1-5H3,(H,28,31)
InChIKeySYPYWMRWMSPVMA-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.13
Rot. Bonds8

About N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide

N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 19357864) has the molecular formula C25H29F2N3O4S and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide
PubChem CID19357864
Molecular FormulaC25H29F2N3O4S
Molecular Weight505.59 g/mol
Exact Mass505.18
IUPAC NameN-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)C(C)(C)C)cc2)N=C1c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C25H29F2N3O4S/c1-6-20-21(16-9-12-18(34-23(26)27)19(13-16)33-5)29-30(24(32)35-20)14-15-7-10-17(11-8-15)28-22(31)25(2,3)4/h7-13,20,23H,6,14H2,1-5H3,(H,28,31)
InChIKeySYPYWMRWMSPVMA-UHFFFAOYSA-N
XLogP6.13
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.13
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-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide (CID 19357864) is N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide is CCC1SC(=O)N(Cc2ccc(NC(=O)C(C)(C)C)cc2)N=C1c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is SYPYWMRWMSPVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O4S/c1-6-20-21(16-9-12-18(34-23(26)27)19(13-16)33-5)29-30(24(32)35-20)14-15-7-10-17(11-8-15)28-22(31)25(2,3)4/h7-13,20,23H,6,14H2,1-5H3,(H,28,31).
What are the key properties of N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide?
N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 505.59 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 19357864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).