N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C14H22F3N5OS — CID 136518608

IUPACN-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2nc(C(C)(C)C)ns2)CCN1CC(F)(F)F
InChIInChI=1S/C14H22F3N5OS/c1-9-7-21(5-6-22(9)8-14(15,16)17)12(23)19-11-18-10(20-24-11)13(2,3)4/h9H,5-8H2,1-4H3,(H,18,19,20,23)
InChIKeyBFYLHSPPWPXYRR-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.94
Rot. Bonds2

About N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 136518608) has the molecular formula C14H22F3N5OS and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID136518608
Molecular FormulaC14H22F3N5OS
Molecular Weight365.43 g/mol
Exact Mass365.15
IUPAC NameN-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2nc(C(C)(C)C)ns2)CCN1CC(F)(F)F
InChIInChI=1S/C14H22F3N5OS/c1-9-7-21(5-6-22(9)8-14(15,16)17)12(23)19-11-18-10(20-24-11)13(2,3)4/h9H,5-8H2,1-4H3,(H,18,19,20,23)
InChIKeyBFYLHSPPWPXYRR-UHFFFAOYSA-N
XLogP2.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 136518608) is N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CC1CN(C(=O)Nc2nc(C(C)(C)C)ns2)CCN1CC(F)(F)F.
What is the InChIKey of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is BFYLHSPPWPXYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5OS/c1-9-7-21(5-6-22(9)8-14(15,16)17)12(23)19-11-18-10(20-24-11)13(2,3)4/h9H,5-8H2,1-4H3,(H,18,19,20,23).
What are the key properties of N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 136518608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).