4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

C11H16F3N5OS — CID 116670590

IUPAC4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C11H16F3N5OS/c1-18(5-11(12,13)14)9(20)7-8(16)17-10(21-7)19-3-2-6(15)4-19/h6H,2-5,15-16H2,1H3
InChIKeyCKVWEQORDPQOPX-UHFFFAOYSA-N
MW323.34 g/mol
LogP0.90
Rot. Bonds3

About 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (PubChem CID 116670590) has the molecular formula C11H16F3N5OS and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
PubChem CID116670590
Molecular FormulaC11H16F3N5OS
Molecular Weight323.34 g/mol
Exact Mass323.10
IUPAC Name4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
SMILESCN(CC(F)(F)F)C(=O)c1sc(N2CCC(N)C2)nc1N
InChIInChI=1S/C11H16F3N5OS/c1-18(5-11(12,13)14)9(20)7-8(16)17-10(21-7)19-3-2-6(15)4-19/h6H,2-5,15-16H2,1H3
InChIKeyCKVWEQORDPQOPX-UHFFFAOYSA-N
XLogP0.90
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclopropylmethyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 116670754
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(2,2-difluoroethyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 116673716
4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116672055
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-prop-2-ynyl-1,3-thiazole-5-carboxamide
CID 116671883
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116672068
4-amino-2-(3-aminopyrrolidin-1-yl)-N-ethyl-N-(2-hydroxyethyl)-1,3-thiazole-5-carboxamide
CID 116670698
4-amino-2-(4-aminopiperidin-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-1,3-thiazole-5-carboxamide
CID 116672356
4-amino-2-(3-aminopyrrolidin-1-yl)-N-but-2-ynyl-1,3-thiazole-5-carboxamide
CID 116673068
4-amino-2-(3-aminopiperidin-1-yl)-N-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 116668392
4-amino-2-(3-aminopyrrolidin-1-yl)-N-(cyclobutylmethyl)-1,3-thiazole-5-carboxamide
CID 116669705
[4-amino-2-(3-aminopyrrolidin-1-yl)-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 116667593
4-amino-2-(3-aminopyrrolidin-1-yl)-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 116674057

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (CID 116670590) is 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is CN(CC(F)(F)F)C(=O)c1sc(N2CCC(N)C2)nc1N.
What is the InChIKey of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is CKVWEQORDPQOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5OS/c1-18(5-11(12,13)14)9(20)7-8(16)17-10(21-7)19-3-2-6(15)4-19/h6H,2-5,15-16H2,1H3.
What are the key properties of 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 323.34 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-aminopyrrolidin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116670590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).