5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine

C18H21F4N3S — CID 129016356

IUPAC5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine
SMILESCCC1CCCN1Cc1sc(NC)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F4N3S/c1-3-14-5-4-6-25(14)10-15-16(24-17(23-2)26-15)11-7-12(18(20,21)22)9-13(19)8-11/h7-9,14H,3-6,10H2,1-2H3,(H,23,24)
InChIKeyPGUJCZXBKRZZPR-UHFFFAOYSA-N
MW387.45 g/mol
LogP5.38
Rot. Bonds5

About 5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine

5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine (PubChem CID 129016356) has the molecular formula C18H21F4N3S and a molecular weight of 387.45 g/mol. Its IUPAC name is 5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine
PubChem CID129016356
Molecular FormulaC18H21F4N3S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Name5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine
SMILESCCC1CCCN1Cc1sc(NC)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F4N3S/c1-3-14-5-4-6-25(14)10-15-16(24-17(23-2)26-15)11-7-12(18(20,21)22)9-13(19)8-11/h7-9,14H,3-6,10H2,1-2H3,(H,23,24)
InChIKeyPGUJCZXBKRZZPR-UHFFFAOYSA-N
XLogP5.38
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine (CID 129016356) is 5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine is CCC1CCCN1Cc1sc(NC)nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine?
The InChIKey is PGUJCZXBKRZZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N3S/c1-3-14-5-4-6-25(14)10-15-16(24-17(23-2)26-15)11-7-12(18(20,21)22)9-13(19)8-11/h7-9,14H,3-6,10H2,1-2H3,(H,23,24).
What are the key properties of 5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine?
5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine has a molecular weight of 387.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 129016356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).