(4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate

C24H32F3N4O7S- — CID 172975118

IUPAC(4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/OCCCN)=N2)oc(=O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H32N4O5S.C2HF3O2/c1-5-8-17(18-12-16(29-10-6-2)13-19(27)31-18)24-21(28)22(4)14-32-20(25-22)15(3)26-30-11-7-9-23;3-2(4,5)1(6)7/h6,12-13,17H,2,5,7-11,14,23H2,1,3-4H3,(H,24,28);(H,6,7)/p-1/b26-15+;/t17-,22+;/m1./s1
InChIKeyPNOMYISVSKLIDY-WLUXHIKGSA-M
MW577.60 g/mol
LogP2.11
Rot. Bonds13

About (4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate

(4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate (PubChem CID 172975118) has the molecular formula C24H32F3N4O7S- and a molecular weight of 577.60 g/mol. Its IUPAC name is (4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate
PubChem CID172975118
Molecular FormulaC24H32F3N4O7S-
Molecular Weight577.60 g/mol
Exact Mass577.19
IUPAC Name(4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/OCCCN)=N2)oc(=O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H32N4O5S.C2HF3O2/c1-5-8-17(18-12-16(29-10-6-2)13-19(27)31-18)24-21(28)22(4)14-32-20(25-22)15(3)26-30-11-7-9-23;3-2(4,5)1(6)7/h6,12-13,17H,2,5,7-11,14,23H2,1,3-4H3,(H,24,28);(H,6,7)/p-1/b26-15+;/t17-,22+;/m1./s1
InChIKeyPNOMYISVSKLIDY-WLUXHIKGSA-M
XLogP2.11
TPSA168.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 154956436
CID 154956436
(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
CID 153615025
(4R)-4-amino-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 148344402
2-acetyl-N-[4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 153614997
(4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 153614999
2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-N-[1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;trifluoromethyl acetate
CID 153615081
(4R)-4-amino-2-(1,1-diethoxyethyl)-N-[(1S)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 153615100
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 153615118
(4R)-4-amino-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 153615126
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 153615162
[1-Ethoxy-1-[4-[1-(4-methoxy-6-oxopyran-2-yl)butylcarbamoyl]-4,5-dihydro-1,3-thiazol-2-yl]ethyl] hypofluorite
CID 153615201
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[4,4,4-trifluoro-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 153615242

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of (4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate (CID 172975118) is (4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for (4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for (4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate is C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/OCCCN)=N2)oc(=O)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of (4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is PNOMYISVSKLIDY-WLUXHIKGSA-M. The full InChI is InChI=1S/C22H32N4O5S.C2HF3O2/c1-5-8-17(18-12-16(29-10-6-2)13-19(27)31-18)24-21(28)22(4)14-32-20(25-22)15(3)26-30-11-7-9-23;3-2(4,5)1(6)7/h6,12-13,17H,2,5,7-11,14,23H2,1,3-4H3,(H,24,28);(H,6,7)/p-1/b26-15+;/t17-,22+;/m1./s1.
What are the key properties of (4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate?
(4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 577.60 g/mol, XLogP of 2.11, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(E)-N-(3-aminopropoxy)-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 172975118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).