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

C16H17F3N6S2 — CID 51001300

IUPAC6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCC(C)c1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1
InChIInChI=1S/C16H17F3N6S2/c1-9(2)11-7-10-12(20-8-21-13(10)26-11)24-3-5-25(6-4-24)15-23-22-14(27-15)16(17,18)19/h7-9H,3-6H2,1-2H3
InChIKeyKBXPWJNRCSDHFW-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.01
Rot. Bonds3

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

6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 51001300) has the molecular formula C16H17F3N6S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID51001300
Molecular FormulaC16H17F3N6S2
Molecular Weight414.48 g/mol
Exact Mass414.09
IUPAC Name6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCC(C)c1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1
InChIInChI=1S/C16H17F3N6S2/c1-9(2)11-7-10-12(20-8-21-13(10)26-11)24-3-5-25(6-4-24)15-23-22-14(27-15)16(17,18)19/h7-9H,3-6H2,1-2H3
InChIKeyKBXPWJNRCSDHFW-UHFFFAOYSA-N
XLogP4.01
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 51001300) is 6-propan-2-yl-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-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine is CC(C)c1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1.
What is the InChIKey of 6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is KBXPWJNRCSDHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6S2/c1-9(2)11-7-10-12(20-8-21-13(10)26-11)24-3-5-25(6-4-24)15-23-22-14(27-15)16(17,18)19/h7-9H,3-6H2,1-2H3.
What are the key properties of 6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine?
6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 414.48 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 51001300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).