3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide

C11H16F3N5OS — CID 103383019

IUPAC3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(N)nsc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H16F3N5OS/c12-11(13,14)5-19-2-1-6(4-19)3-17-10-7(9(16)20)8(15)18-21-10/h6,17H,1-5H2,(H2,15,18)(H2,16,20)
InChIKeyUHKMFYYLXWKWDN-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.12
Rot. Bonds5

About 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide

3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide (PubChem CID 103383019) has the molecular formula C11H16F3N5OS and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide
PubChem CID103383019
Molecular FormulaC11H16F3N5OS
Molecular Weight323.34 g/mol
Exact Mass323.10
IUPAC Name3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(N)nsc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H16F3N5OS/c12-11(13,14)5-19-2-1-6(4-19)3-17-10-7(9(16)20)8(15)18-21-10/h6,17H,1-5H2,(H2,15,18)(H2,16,20)
InChIKeyUHKMFYYLXWKWDN-UHFFFAOYSA-N
XLogP1.12
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide (CID 103383019) is 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide is NC(=O)c1c(N)nsc1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is UHKMFYYLXWKWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5OS/c12-11(13,14)5-19-2-1-6(4-19)3-17-10-7(9(16)20)8(15)18-21-10/h6,17H,1-5H2,(H2,15,18)(H2,16,20).
What are the key properties of 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide?
3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 323.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 103383019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).