N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide

C17H22F3N3O2S — CID 15540407

IUPACN-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC1=CC(N(C(=O)COc2nnc(C(F)(F)F)s2)C(C)C)=CC(C)(C)C1
InChIInChI=1S/C17H22F3N3O2S/c1-10(2)23(12-6-11(3)7-16(4,5)8-12)13(24)9-25-15-22-21-14(26-15)17(18,19)20/h6,8,10H,7,9H2,1-5H3
InChIKeyNMJXLXZSRTVHBV-UHFFFAOYSA-N
MW389.44 g/mol
LogP4.43
Rot. Bonds5

About N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide

N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 15540407) has the molecular formula C17H22F3N3O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide
PubChem CID15540407
Molecular FormulaC17H22F3N3O2S
Molecular Weight389.44 g/mol
Exact Mass389.14
IUPAC NameN-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC1=CC(N(C(=O)COc2nnc(C(F)(F)F)s2)C(C)C)=CC(C)(C)C1
InChIInChI=1S/C17H22F3N3O2S/c1-10(2)23(12-6-11(3)7-16(4,5)8-12)13(24)9-25-15-22-21-14(26-15)17(18,19)20/h6,8,10H,7,9H2,1-5H3
InChIKeyNMJXLXZSRTVHBV-UHFFFAOYSA-N
XLogP4.43
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide (CID 15540407) is N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide is CC1=CC(N(C(=O)COc2nnc(C(F)(F)F)s2)C(C)C)=CC(C)(C)C1.
What is the InChIKey of N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is NMJXLXZSRTVHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2S/c1-10(2)23(12-6-11(3)7-16(4,5)8-12)13(24)9-25-15-22-21-14(26-15)17(18,19)20/h6,8,10H,7,9H2,1-5H3.
What are the key properties of N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide?
N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 389.44 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]-N-(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 15540407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).