N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

C17H19F3N6OS — CID 162569539

IUPACN-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N/C(C=NC(C)n1nc(C(F)(F)F)cc1C1CC1)=C/N
InChIInChI=1S/C17H19F3N6OS/c1-9-15(28-8-23-9)16(27)24-12(6-21)7-22-10(2)26-13(11-3-4-11)5-14(25-26)17(18,19)20/h5-8,10-11H,3-4,21H2,1-2H3,(H,24,27)/b12-6+,22-7?
InChIKeyOJQOQVUYXIPOKL-BARVQFCKSA-N
MW412.44 g/mol
LogP3.36
Rot. Bonds6

About N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 162569539) has the molecular formula C17H19F3N6OS and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID162569539
Molecular FormulaC17H19F3N6OS
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC NameN-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N/C(C=NC(C)n1nc(C(F)(F)F)cc1C1CC1)=C/N
InChIInChI=1S/C17H19F3N6OS/c1-9-15(28-8-23-9)16(27)24-12(6-21)7-22-10(2)26-13(11-3-4-11)5-14(25-26)17(18,19)20/h5-8,10-11H,3-4,21H2,1-2H3,(H,24,27)/b12-6+,22-7?
InChIKeyOJQOQVUYXIPOKL-BARVQFCKSA-N
XLogP3.36
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 162569539) is N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N/C(C=NC(C)n1nc(C(F)(F)F)cc1C1CC1)=C/N.
What is the InChIKey of N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is OJQOQVUYXIPOKL-BARVQFCKSA-N. The full InChI is InChI=1S/C17H19F3N6OS/c1-9-15(28-8-23-9)16(27)24-12(6-21)7-22-10(2)26-13(11-3-4-11)5-14(25-26)17(18,19)20/h5-8,10-11H,3-4,21H2,1-2H3,(H,24,27)/b12-6+,22-7?.
What are the key properties of N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylimino]prop-1-en-2-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162569539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).