6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine

C17H19F3N6S2 — CID 86298080

IUPAC6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCCCc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1
InChIInChI=1S/C17H19F3N6S2/c1-2-3-4-11-9-12-13(21-10-22-14(12)27-11)25-5-7-26(8-6-25)16-24-23-15(28-16)17(18,19)20/h9-10H,2-8H2,1H3
InChIKeyFCZFROFWPZBZIZ-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.23
Rot. Bonds5

About 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine

6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 86298080) has the molecular formula C17H19F3N6S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID86298080
Molecular FormulaC17H19F3N6S2
Molecular Weight428.51 g/mol
Exact Mass428.11
IUPAC Name6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCCCc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1
InChIInChI=1S/C17H19F3N6S2/c1-2-3-4-11-9-12-13(21-10-22-14(12)27-11)25-5-7-26(8-6-25)16-24-23-15(28-16)17(18,19)20/h9-10H,2-8H2,1H3
InChIKeyFCZFROFWPZBZIZ-UHFFFAOYSA-N
XLogP4.23
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 86298080) is 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine is CCCCc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1.
What is the InChIKey of 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is FCZFROFWPZBZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6S2/c1-2-3-4-11-9-12-13(21-10-22-14(12)27-11)25-5-7-26(8-6-25)16-24-23-15(28-16)17(18,19)20/h9-10H,2-8H2,1H3.
What are the key properties of 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 428.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 86298080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).