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

C22H29ClN4OS — CID 66690374

IUPACN-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide
SMILESCCC(C)(CC)c1nsc(Oc2cc(C)c(N/C(=N/C)C(C)C)cc2Cl)c1C#N
InChIInChI=1S/C22H29ClN4OS/c1-8-22(6,9-2)19-15(12-24)21(29-27-19)28-18-10-14(5)17(11-16(18)23)26-20(25-7)13(3)4/h10-11,13H,8-9H2,1-7H3,(H,25,26)
InChIKeyHOMAMWWYQKVHCX-UHFFFAOYSA-N
MW433.02 g/mol
LogP6.94
Rot. Bonds7

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

N-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide (PubChem CID 66690374) has the molecular formula C22H29ClN4OS and a molecular weight of 433.02 g/mol. Its IUPAC name is N-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide.

Molecular Properties

Compound NameN-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide
PubChem CID66690374
Molecular FormulaC22H29ClN4OS
Molecular Weight433.02 g/mol
Exact Mass432.18
IUPAC NameN-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide
SMILESCCC(C)(CC)c1nsc(Oc2cc(C)c(N/C(=N/C)C(C)C)cc2Cl)c1C#N
InChIInChI=1S/C22H29ClN4OS/c1-8-22(6,9-2)19-15(12-24)21(29-27-19)28-18-10-14(5)17(11-16(18)23)26-20(25-7)13(3)4/h10-11,13H,8-9H2,1-7H3,(H,25,26)
InChIKeyHOMAMWWYQKVHCX-UHFFFAOYSA-N
XLogP6.94
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 56.94
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-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide?
The IUPAC name of N-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide (CID 66690374) is N-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-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-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide?
The canonical SMILES for N-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide is CCC(C)(CC)c1nsc(Oc2cc(C)c(N/C(=N/C)C(C)C)cc2Cl)c1C#N.
What is the InChIKey of N-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide?
The InChIKey is HOMAMWWYQKVHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4OS/c1-8-22(6,9-2)19-15(12-24)21(29-27-19)28-18-10-14(5)17(11-16(18)23)26-20(25-7)13(3)4/h10-11,13H,8-9H2,1-7H3,(H,25,26).
What are the key properties of N-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide?
N-[5-chloro-4-[[4-cyano-3-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide has a molecular weight of 433.02 g/mol, XLogP of 6.94, 7 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-(3-methylpentan-3-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N',2-dimethylpropanimidamide is sourced from PubChem (CID 66690374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).