N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H17F3N4S — CID 114515988

IUPACN-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCN1CCC(CCNc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H17F3N4S/c1-18-6-3-8(4-7-18)2-5-15-10-17-16-9(19-10)11(12,13)14/h8H,2-7H2,1H3,(H,15,17)
InChIKeyUTLMODFZUBHOGS-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.70
Rot. Bonds4

About N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114515988) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114515988
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC NameN-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCN1CCC(CCNc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H17F3N4S/c1-18-6-3-8(4-7-18)2-5-15-10-17-16-9(19-10)11(12,13)14/h8H,2-7H2,1H3,(H,15,17)
InChIKeyUTLMODFZUBHOGS-UHFFFAOYSA-N
XLogP2.70
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114515988) is N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CN1CCC(CCNc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is UTLMODFZUBHOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c1-18-6-3-8(4-7-18)2-5-15-10-17-16-9(19-10)11(12,13)14/h8H,2-7H2,1H3,(H,15,17).
What are the key properties of N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 294.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpiperidin-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114515988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).