2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C16H16F3N5O2S2 — CID 30864947

IUPAC2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C16H16F3N5O2S2/c17-16(18,19)11-4-2-1-3-10(11)13(26)23-5-7-24(8-6-23)14-21-22-15(28-14)27-9-12(20)25/h1-4H,5-9H2,(H2,20,25)
InChIKeyYUWBDUVIYGZQRK-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.10
Rot. Bonds5

About 2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 30864947) has the molecular formula C16H16F3N5O2S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID30864947
Molecular FormulaC16H16F3N5O2S2
Molecular Weight431.47 g/mol
Exact Mass431.07
IUPAC Name2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C16H16F3N5O2S2/c17-16(18,19)11-4-2-1-3-10(11)13(26)23-5-7-24(8-6-23)14-21-22-15(28-14)27-9-12(20)25/h1-4H,5-9H2,(H2,20,25)
InChIKeyYUWBDUVIYGZQRK-UHFFFAOYSA-N
XLogP2.10
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 30864947) is 2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of 2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is YUWBDUVIYGZQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2S2/c17-16(18,19)11-4-2-1-3-10(11)13(26)23-5-7-24(8-6-23)14-21-22-15(28-14)27-9-12(20)25/h1-4H,5-9H2,(H2,20,25).
What are the key properties of 2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 431.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 30864947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).