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

C9H9F3N4S2 — CID 104923811

IUPACN-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nc(CCNc2nnc(C(F)(F)F)s2)cs1
InChIInChI=1S/C9H9F3N4S2/c1-5-14-6(4-17-5)2-3-13-8-16-15-7(18-8)9(10,11)12/h4H,2-3H2,1H3,(H,13,16)
InChIKeyPNKKUTPCARAYRE-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.98
Rot. Bonds4

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

N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 104923811) has the molecular formula C9H9F3N4S2 and a molecular weight of 294.33 g/mol. Its IUPAC name is N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID104923811
Molecular FormulaC9H9F3N4S2
Molecular Weight294.33 g/mol
Exact Mass294.02
IUPAC NameN-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nc(CCNc2nnc(C(F)(F)F)s2)cs1
InChIInChI=1S/C9H9F3N4S2/c1-5-14-6(4-17-5)2-3-13-8-16-15-7(18-8)9(10,11)12/h4H,2-3H2,1H3,(H,13,16)
InChIKeyPNKKUTPCARAYRE-UHFFFAOYSA-N
XLogP2.98
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 104923811) is N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Cc1nc(CCNc2nnc(C(F)(F)F)s2)cs1.
What is the InChIKey of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PNKKUTPCARAYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4S2/c1-5-14-6(4-17-5)2-3-13-8-16-15-7(18-8)9(10,11)12/h4H,2-3H2,1H3,(H,13,16).
What are the key properties of N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 294.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 104923811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).