2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C15H23F3N4S — CID 164637187

IUPAC2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC1CCN(C[C@H]2CCCN(c3nnc(C(F)(F)F)s3)C2)CC1
InChIInChI=1S/C15H23F3N4S/c1-11-4-7-21(8-5-11)9-12-3-2-6-22(10-12)14-20-19-13(23-14)15(16,17)18/h11-12H,2-10H2,1H3/t12-/m1/s1
InChIKeyRKYRGGPJWVFSMQ-GFCCVEGCSA-N
MW348.44 g/mol
LogP3.51
Rot. Bonds3

About 2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 164637187) has the molecular formula C15H23F3N4S and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID164637187
Molecular FormulaC15H23F3N4S
Molecular Weight348.44 g/mol
Exact Mass348.16
IUPAC Name2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC1CCN(C[C@H]2CCCN(c3nnc(C(F)(F)F)s3)C2)CC1
InChIInChI=1S/C15H23F3N4S/c1-11-4-7-21(8-5-11)9-12-3-2-6-22(10-12)14-20-19-13(23-14)15(16,17)18/h11-12H,2-10H2,1H3/t12-/m1/s1
InChIKeyRKYRGGPJWVFSMQ-GFCCVEGCSA-N
XLogP3.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 164637187) is 2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is CC1CCN(C[C@H]2CCCN(c3nnc(C(F)(F)F)s3)C2)CC1.
What is the InChIKey of 2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is RKYRGGPJWVFSMQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23F3N4S/c1-11-4-7-21(8-5-11)9-12-3-2-6-22(10-12)14-20-19-13(23-14)15(16,17)18/h11-12H,2-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 348.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 164637187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).