(1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C13H14F3N5OS — CID 91793612

IUPAC(1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H14F3N5OS/c1-19-4-2-3-9(19)10(22)20-5-7-21(8-6-20)12-18-17-11(23-12)13(14,15)16/h2-4H,5-8H2,1H3
InChIKeyPOISQEZMUHSBIO-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.86
Rot. Bonds2

About (1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

(1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 91793612) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID91793612
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC Name(1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H14F3N5OS/c1-19-4-2-3-9(19)10(22)20-5-7-21(8-6-20)12-18-17-11(23-12)13(14,15)16/h2-4H,5-8H2,1H3
InChIKeyPOISQEZMUHSBIO-UHFFFAOYSA-N
XLogP1.86
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 91793612) is (1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is Cn1cccc1C(=O)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of (1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is POISQEZMUHSBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-19-4-2-3-9(19)10(22)20-5-7-21(8-6-20)12-18-17-11(23-12)13(14,15)16/h2-4H,5-8H2,1H3.
What are the key properties of (1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
(1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 345.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91793612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).