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

C15H13F6N5O2S — CID 59013817

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ns[nH]c2=O)CC1
InChIInChI=1S/C15H13F6N5O2S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-13(28)26-3-1-25(2-4-26)11-12(27)24-29-23-11/h5-7H,1-4H2,(H,22,28)(H,24,27)
InChIKeyVKIDGWLTWNYHBU-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.22
Rot. Bonds2

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

N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide (PubChem CID 59013817) has the molecular formula C15H13F6N5O2S and a molecular weight of 441.36 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
PubChem CID59013817
Molecular FormulaC15H13F6N5O2S
Molecular Weight441.36 g/mol
Exact Mass441.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ns[nH]c2=O)CC1
InChIInChI=1S/C15H13F6N5O2S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-13(28)26-3-1-25(2-4-26)11-12(27)24-29-23-11/h5-7H,1-4H2,(H,22,28)(H,24,27)
InChIKeyVKIDGWLTWNYHBU-UHFFFAOYSA-N
XLogP3.22
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide (CID 59013817) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ns[nH]c2=O)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide?
The InChIKey is VKIDGWLTWNYHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6N5O2S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-13(28)26-3-1-25(2-4-26)11-12(27)24-29-23-11/h5-7H,1-4H2,(H,22,28)(H,24,27).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide has a molecular weight of 441.36 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 59013817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).