4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid

C10H14F3N3O2S — CID 87112185

IUPAC4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(CN2CCCC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13N3S.C2HF3O2/c9-8-10-7(6-12-8)5-11-3-1-2-4-11;3-2(4,5)1(6)7/h6H,1-5H2,(H2,9,10);(H,6,7)
InChIKeyPGHRDOAOFQAISK-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.95
Rot. Bonds2

About 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid

4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 87112185) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID87112185
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(CN2CCCC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13N3S.C2HF3O2/c9-8-10-7(6-12-8)5-11-3-1-2-4-11;3-2(4,5)1(6)7/h6H,1-5H2,(H2,9,10);(H,6,7)
InChIKeyPGHRDOAOFQAISK-UHFFFAOYSA-N
XLogP1.95
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid (CID 87112185) is 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid is Nc1nc(CN2CCCC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PGHRDOAOFQAISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S.C2HF3O2/c9-8-10-7(6-12-8)5-11-3-1-2-4-11;3-2(4,5)1(6)7/h6H,1-5H2,(H2,9,10);(H,6,7).
What are the key properties of 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 297.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87112185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).