N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide

C21H26N4OS — CID 66691011

IUPACN'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(Oc2snc(C3CCCCC3)c2C#N)c(C)cc1/N=C/N(C)C
InChIInChI=1S/C21H26N4OS/c1-14-11-19(15(2)10-18(14)23-13-25(3)4)26-21-17(12-22)20(24-27-21)16-8-6-5-7-9-16/h10-11,13,16H,5-9H2,1-4H3/b23-13+
InChIKeyXMUXEWQHNULXHQ-YDZHTSKRSA-N
MW382.53 g/mol
LogP5.69
Rot. Bonds5

About N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide

N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide (PubChem CID 66691011) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
PubChem CID66691011
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(Oc2snc(C3CCCCC3)c2C#N)c(C)cc1/N=C/N(C)C
InChIInChI=1S/C21H26N4OS/c1-14-11-19(15(2)10-18(14)23-13-25(3)4)26-21-17(12-22)20(24-27-21)16-8-6-5-7-9-16/h10-11,13,16H,5-9H2,1-4H3/b23-13+
InChIKeyXMUXEWQHNULXHQ-YDZHTSKRSA-N
XLogP5.69
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.69
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'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide (CID 66691011) is N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide is Cc1cc(Oc2snc(C3CCCCC3)c2C#N)c(C)cc1/N=C/N(C)C.
What is the InChIKey of N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
The InChIKey is XMUXEWQHNULXHQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-14-11-19(15(2)10-18(14)23-13-25(3)4)26-21-17(12-22)20(24-27-21)16-8-6-5-7-9-16/h10-11,13,16H,5-9H2,1-4H3/b23-13+.
What are the key properties of N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide?
N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide has a molecular weight of 382.53 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 66691011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).