1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C16H20F3N5O2S — CID 166405310

IUPAC1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)CC1
InChIInChI=1S/C16H20F3N5O2S/c1-2-12(25)22-5-3-11(4-6-22)13(26)23-7-9-24(10-8-23)15-21-20-14(27-15)16(17,18)19/h2,11H,1,3-10H2
InChIKeyHQVFYBFMYDZTSS-UHFFFAOYSA-N
MW403.43 g/mol
LogP1.63
Rot. Bonds3

About 1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166405310) has the molecular formula C16H20F3N5O2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166405310
Molecular FormulaC16H20F3N5O2S
Molecular Weight403.43 g/mol
Exact Mass403.13
IUPAC Name1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)CC1
InChIInChI=1S/C16H20F3N5O2S/c1-2-12(25)22-5-3-11(4-6-22)13(26)23-7-9-24(10-8-23)15-21-20-14(27-15)16(17,18)19/h2,11H,1,3-10H2
InChIKeyHQVFYBFMYDZTSS-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166405310) is 1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HQVFYBFMYDZTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2S/c1-2-12(25)22-5-3-11(4-6-22)13(26)23-7-9-24(10-8-23)15-21-20-14(27-15)16(17,18)19/h2,11H,1,3-10H2.
What are the key properties of 1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 403.43 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166405310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).