2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C14H16F3N5S — CID 74235138

IUPAC2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1cccc(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C14H16F3N5S/c1-10-3-2-4-11(18-10)9-21-5-7-22(8-6-21)13-20-19-12(23-13)14(15,16)17/h2-4H,5-9H2,1H3
InChIKeyGYRHRRDCWCPTHJ-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.58
Rot. Bonds3

About 2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 74235138) has the molecular formula C14H16F3N5S and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID74235138
Molecular FormulaC14H16F3N5S
Molecular Weight343.38 g/mol
Exact Mass343.11
IUPAC Name2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1cccc(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)n1
InChIInChI=1S/C14H16F3N5S/c1-10-3-2-4-11(18-10)9-21-5-7-22(8-6-21)13-20-19-12(23-13)14(15,16)17/h2-4H,5-9H2,1H3
InChIKeyGYRHRRDCWCPTHJ-UHFFFAOYSA-N
XLogP2.58
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 74235138) is 2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is Cc1cccc(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)n1.
What is the InChIKey of 2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is GYRHRRDCWCPTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5S/c1-10-3-2-4-11(18-10)9-21-5-7-22(8-6-21)13-20-19-12(23-13)14(15,16)17/h2-4H,5-9H2,1H3.
What are the key properties of 2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 343.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 74235138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).