(2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

C11H14F3N5O2S — CID 95354561

IUPAC(2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
SMILESCC(C)[C@H]1C(=O)NCCN1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H14F3N5O2S/c1-5(2)6-7(20)15-3-4-19(6)10(21)16-9-18-17-8(22-9)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,20)(H,16,18,21)/t6-/m0/s1
InChIKeyOCBZDTUSFSWFJX-LURJTMIESA-N
MW337.33 g/mol
LogP1.55
Rot. Bonds2

About (2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

(2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (PubChem CID 95354561) has the molecular formula C11H14F3N5O2S and a molecular weight of 337.33 g/mol. Its IUPAC name is (2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
PubChem CID95354561
Molecular FormulaC11H14F3N5O2S
Molecular Weight337.33 g/mol
Exact Mass337.08
IUPAC Name(2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
SMILESCC(C)[C@H]1C(=O)NCCN1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H14F3N5O2S/c1-5(2)6-7(20)15-3-4-19(6)10(21)16-9-18-17-8(22-9)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,20)(H,16,18,21)/t6-/m0/s1
InChIKeyOCBZDTUSFSWFJX-LURJTMIESA-N
XLogP1.55
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide (CID 95354561) is (2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is CC(C)[C@H]1C(=O)NCCN1C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of (2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is OCBZDTUSFSWFJX-LURJTMIESA-N. The full InChI is InChI=1S/C11H14F3N5O2S/c1-5(2)6-7(20)15-3-4-19(6)10(21)16-9-18-17-8(22-9)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,20)(H,16,18,21)/t6-/m0/s1.
What are the key properties of (2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide?
(2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 337.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-oxo-2-propan-2-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 95354561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).