4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C16H17F3N6O2S — CID 1402407

IUPAC4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C16H17F3N6O2S/c17-16(18,19)14-22-23-15(28-14)21-12(26)4-5-13(27)25-9-7-24(8-10-25)11-3-1-2-6-20-11/h1-3,6H,4-5,7-10H2,(H,21,23,26)
InChIKeyGJGGJRVJRKQQDU-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.02
Rot. Bonds5

About 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 1402407) has the molecular formula C16H17F3N6O2S and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID1402407
Molecular FormulaC16H17F3N6O2S
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC Name4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C16H17F3N6O2S/c17-16(18,19)14-22-23-15(28-14)21-12(26)4-5-13(27)25-9-7-24(8-10-25)11-3-1-2-6-20-11/h1-3,6H,4-5,7-10H2,(H,21,23,26)
InChIKeyGJGGJRVJRKQQDU-UHFFFAOYSA-N
XLogP2.02
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 1402407) is 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is GJGGJRVJRKQQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O2S/c17-16(18,19)14-22-23-15(28-14)21-12(26)4-5-13(27)25-9-7-24(8-10-25)11-3-1-2-6-20-11/h1-3,6H,4-5,7-10H2,(H,21,23,26).
What are the key properties of 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 414.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 1402407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).