3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H20F3N3OS — CID 71986448

IUPAC3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1nc(C(C)(C)NC2CCN(CC(F)(F)F)C2=O)sc1C
InChIInChI=1S/C14H20F3N3OS/c1-8-9(2)22-12(18-8)13(3,4)19-10-5-6-20(11(10)21)7-14(15,16)17/h10,19H,5-7H2,1-4H3
InChIKeyLSHHUYBEJFHUKR-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.75
Rot. Bonds4

About 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 71986448) has the molecular formula C14H20F3N3OS and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID71986448
Molecular FormulaC14H20F3N3OS
Molecular Weight335.40 g/mol
Exact Mass335.13
IUPAC Name3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1nc(C(C)(C)NC2CCN(CC(F)(F)F)C2=O)sc1C
InChIInChI=1S/C14H20F3N3OS/c1-8-9(2)22-12(18-8)13(3,4)19-10-5-6-20(11(10)21)7-14(15,16)17/h10,19H,5-7H2,1-4H3
InChIKeyLSHHUYBEJFHUKR-UHFFFAOYSA-N
XLogP2.75
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 71986448) is 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is Cc1nc(C(C)(C)NC2CCN(CC(F)(F)F)C2=O)sc1C.
What is the InChIKey of 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is LSHHUYBEJFHUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3OS/c1-8-9(2)22-12(18-8)13(3,4)19-10-5-6-20(11(10)21)7-14(15,16)17/h10,19H,5-7H2,1-4H3.
What are the key properties of 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 335.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)propan-2-ylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 71986448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).