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

C22H21ClN4OS — CID 66691277

IUPACN'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(C(C)c2ccccc2)c1C#N
InChIInChI=1S/C22H21ClN4OS/c1-14-10-19(25-13-27(3)4)18(23)11-20(14)28-22-17(12-24)21(26-29-22)15(2)16-8-6-5-7-9-16/h5-11,13,15H,1-4H3/b25-13+
InChIKeyIZXZOJKHTPZKDC-DHRITJCHSA-N
MW424.96 g/mol
LogP6.14
Rot. Bonds6

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

N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 66691277) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide
PubChem CID66691277
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC NameN'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(C(C)c2ccccc2)c1C#N
InChIInChI=1S/C22H21ClN4OS/c1-14-10-19(25-13-27(3)4)18(23)11-20(14)28-22-17(12-24)21(26-29-22)15(2)16-8-6-5-7-9-16/h5-11,13,15H,1-4H3/b25-13+
InChIKeyIZXZOJKHTPZKDC-DHRITJCHSA-N
XLogP6.14
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.96
LogP ≤ 56.14
H-Bond Donors ≤ 50
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'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide (CID 66691277) is N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide is Cc1cc(/N=C/N(C)C)c(Cl)cc1Oc1snc(C(C)c2ccccc2)c1C#N.
What is the InChIKey of N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is IZXZOJKHTPZKDC-DHRITJCHSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-14-10-19(25-13-27(3)4)18(23)11-20(14)28-22-17(12-24)21(26-29-22)15(2)16-8-6-5-7-9-16/h5-11,13,15H,1-4H3/b25-13+.
What are the key properties of N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide?
N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 424.96 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[[4-cyano-3-(1-phenylethyl)-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 66691277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).