5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide

C22H24F3N5O4S — CID 162582833

IUPAC5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESC/N=C(/C(=O)C(N)=C(C)NNC(=O)c1ccc(C(=O)NCCOC)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3N5O4S/c1-12(29-30-21(33)16-9-8-15(35-16)20(32)28-10-11-34-3)17(26)19(31)18(27-2)13-4-6-14(7-5-13)22(23,24)25/h4-9,29H,10-11,26H2,1-3H3,(H,28,32)(H,30,33)/b17-12?,27-18+
InChIKeyYCVSZRBTXUPBSS-LKKFLZJGSA-N
MW511.53 g/mol
LogP2.26
Rot. Bonds10

About 5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide

5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide (PubChem CID 162582833) has the molecular formula C22H24F3N5O4S and a molecular weight of 511.53 g/mol. Its IUPAC name is 5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
PubChem CID162582833
Molecular FormulaC22H24F3N5O4S
Molecular Weight511.53 g/mol
Exact Mass511.15
IUPAC Name5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESC/N=C(/C(=O)C(N)=C(C)NNC(=O)c1ccc(C(=O)NCCOC)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3N5O4S/c1-12(29-30-21(33)16-9-8-15(35-16)20(32)28-10-11-34-3)17(26)19(31)18(27-2)13-4-6-14(7-5-13)22(23,24)25/h4-9,29H,10-11,26H2,1-3H3,(H,28,32)(H,30,33)/b17-12?,27-18+
InChIKeyYCVSZRBTXUPBSS-LKKFLZJGSA-N
XLogP2.26
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-methoxyethylamino)phenyl]-4-(trifluoromethyl)benzamide
CID 112980946
2-N-(ethylideneamino)-2-N-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-N-(2-methoxyethyl)thiophene-2,5-dicarboxamide
CID 67243039
4-(methoxymethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 30843162
3-iodo-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 172647473
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111944551
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-(2-methoxyethyl)-4-(3-methylpentan-3-yl)benzamide
CID 70934716
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide (CID 162582833) is 5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide is C/N=C(/C(=O)C(N)=C(C)NNC(=O)c1ccc(C(=O)NCCOC)s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
The InChIKey is YCVSZRBTXUPBSS-LKKFLZJGSA-N. The full InChI is InChI=1S/C22H24F3N5O4S/c1-12(29-30-21(33)16-9-8-15(35-16)20(32)28-10-11-34-3)17(26)19(31)18(27-2)13-4-6-14(7-5-13)22(23,24)25/h4-9,29H,10-11,26H2,1-3H3,(H,28,32)(H,30,33)/b17-12?,27-18+.
What are the key properties of 5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide?
5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 2.26, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-amino-5-methylimino-4-oxo-5-[4-(trifluoromethyl)phenyl]pent-2-en-2-yl]amino]carbamoyl]-N-(2-methoxyethyl)thiophene-2-carboxamide is sourced from PubChem (CID 162582833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).