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

C23H30N4OS — CID 66691494

IUPACN'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide
SMILESCc1cc(Oc2snc(C3CCCCC3)c2C#N)c(C)cc1/N=C/N(C)C(C)C
InChIInChI=1S/C23H30N4OS/c1-15(2)27(5)14-25-20-11-17(4)21(12-16(20)3)28-23-19(13-24)22(26-29-23)18-9-7-6-8-10-18/h11-12,14-15,18H,6-10H2,1-5H3/b25-14+
InChIKeyFGQSEQKHCNMBJI-AFUMVMLFSA-N
MW410.59 g/mol
LogP6.47
Rot. Bonds6

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

N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide (PubChem CID 66691494) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide
PubChem CID66691494
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC NameN'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide
SMILESCc1cc(Oc2snc(C3CCCCC3)c2C#N)c(C)cc1/N=C/N(C)C(C)C
InChIInChI=1S/C23H30N4OS/c1-15(2)27(5)14-25-20-11-17(4)21(12-16(20)3)28-23-19(13-24)22(26-29-23)18-9-7-6-8-10-18/h11-12,14-15,18H,6-10H2,1-5H3/b25-14+
InChIKeyFGQSEQKHCNMBJI-AFUMVMLFSA-N
XLogP6.47
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 56.47
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-methyl-N-propan-2-ylmethanimidamide?
The IUPAC name of N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide (CID 66691494) is N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide.
What is the SMILES notation for N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The canonical SMILES for N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide is Cc1cc(Oc2snc(C3CCCCC3)c2C#N)c(C)cc1/N=C/N(C)C(C)C.
What is the InChIKey of N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The InChIKey is FGQSEQKHCNMBJI-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-15(2)27(5)14-25-20-11-17(4)21(12-16(20)3)28-23-19(13-24)22(26-29-23)18-9-7-6-8-10-18/h11-12,14-15,18H,6-10H2,1-5H3/b25-14+.
What are the key properties of N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
N'-[4-[(4-cyano-3-cyclohexyl-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propan-2-ylmethanimidamide has a molecular weight of 410.59 g/mol, XLogP of 6.47, 6 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-methyl-N-propan-2-ylmethanimidamide is sourced from PubChem (CID 66691494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).