N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide

C19H22ClFN4OS — CID 66690408

IUPACN-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide
SMILESC/N=C(/Nc1cc(Cl)c(Oc2snc(C(C)(C)F)c2C#N)cc1C)C(C)C
InChIInChI=1S/C19H22ClFN4OS/c1-10(2)17(23-6)24-14-8-13(20)15(7-11(14)3)26-18-12(9-22)16(25-27-18)19(4,5)21/h7-8,10H,1-6H3,(H,23,24)
InChIKeyCIQFCDURONQSES-UHFFFAOYSA-N
MW408.93 g/mol
LogP6.07
Rot. Bonds5

About N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide

N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide (PubChem CID 66690408) has the molecular formula C19H22ClFN4OS and a molecular weight of 408.93 g/mol. Its IUPAC name is N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide.

Molecular Properties

Compound NameN-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide
PubChem CID66690408
Molecular FormulaC19H22ClFN4OS
Molecular Weight408.93 g/mol
Exact Mass408.12
IUPAC NameN-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide
SMILESC/N=C(/Nc1cc(Cl)c(Oc2snc(C(C)(C)F)c2C#N)cc1C)C(C)C
InChIInChI=1S/C19H22ClFN4OS/c1-10(2)17(23-6)24-14-8-13(20)15(7-11(14)3)26-18-12(9-22)16(25-27-18)19(4,5)21/h7-8,10H,1-6H3,(H,23,24)
InChIKeyCIQFCDURONQSES-UHFFFAOYSA-N
XLogP6.07
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide?
The IUPAC name of N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide (CID 66690408) is N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide.
What is the SMILES notation for N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide?
The canonical SMILES for N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide is C/N=C(/Nc1cc(Cl)c(Oc2snc(C(C)(C)F)c2C#N)cc1C)C(C)C.
What is the InChIKey of N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide?
The InChIKey is CIQFCDURONQSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4OS/c1-10(2)17(23-6)24-14-8-13(20)15(7-11(14)3)26-18-12(9-22)16(25-27-18)19(4,5)21/h7-8,10H,1-6H3,(H,23,24).
What are the key properties of N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide?
N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide has a molecular weight of 408.93 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide is sourced from PubChem (CID 66690408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).