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

C14H13F3N6S2 — CID 135104009

IUPAC2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)c2ccsc2n1
InChIInChI=1S/C14H13F3N6S2/c1-8-18-10(9-2-7-24-11(9)19-8)22-3-5-23(6-4-22)13-21-20-12(25-13)14(15,16)17/h2,7H,3-6H2,1H3
InChIKeyPEWGFZMIUAWFKE-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.20
Rot. Bonds2

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

2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 135104009) has the molecular formula C14H13F3N6S2 and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID135104009
Molecular FormulaC14H13F3N6S2
Molecular Weight386.43 g/mol
Exact Mass386.06
IUPAC Name2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1nc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)c2ccsc2n1
InChIInChI=1S/C14H13F3N6S2/c1-8-18-10(9-2-7-24-11(9)19-8)22-3-5-23(6-4-22)13-21-20-12(25-13)14(15,16)17/h2,7H,3-6H2,1H3
InChIKeyPEWGFZMIUAWFKE-UHFFFAOYSA-N
XLogP3.20
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-methyl-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 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 135104009) is 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine is Cc1nc(N2CCN(c3nnc(C(F)(F)F)s3)CC2)c2ccsc2n1.
What is the InChIKey of 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is PEWGFZMIUAWFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6S2/c1-8-18-10(9-2-7-24-11(9)19-8)22-3-5-23(6-4-22)13-21-20-12(25-13)14(15,16)17/h2,7H,3-6H2,1H3.
What are the key properties of 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 386.43 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 135104009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).