2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole

C12H20F2N4S — CID 71968126

IUPAC2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)CCN1CCN(c2nnc(C(F)F)s2)CC1
InChIInChI=1S/C12H20F2N4S/c1-9(2)3-4-17-5-7-18(8-6-17)12-16-15-11(19-12)10(13)14/h9-10H,3-8H2,1-2H3
InChIKeyAEXTUOGVBSRKCQ-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.64
Rot. Bonds5

About 2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole

2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 71968126) has the molecular formula C12H20F2N4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole
PubChem CID71968126
Molecular FormulaC12H20F2N4S
Molecular Weight290.38 g/mol
Exact Mass290.14
IUPAC Name2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)CCN1CCN(c2nnc(C(F)F)s2)CC1
InChIInChI=1S/C12H20F2N4S/c1-9(2)3-4-17-5-7-18(8-6-17)12-16-15-11(19-12)10(13)14/h9-10H,3-8H2,1-2H3
InChIKeyAEXTUOGVBSRKCQ-UHFFFAOYSA-N
XLogP2.64
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole (CID 71968126) is 2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole is CC(C)CCN1CCN(c2nnc(C(F)F)s2)CC1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is AEXTUOGVBSRKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4S/c1-9(2)3-4-17-5-7-18(8-6-17)12-16-15-11(19-12)10(13)14/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole?
2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 290.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-(3-methylbutyl)piperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 71968126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).