N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride

C27H36ClN3O2S — CID 67350050

IUPACN-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride
SMILESCCCCN1/C(=N/C2CCCCC2)SCC1N(C(C)=O)c1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C27H35N3O2S.ClH/c1-3-4-19-29-26(20-33-27(29)28-22-11-7-5-8-12-22)30(21(2)31)23-15-17-25(18-16-23)32-24-13-9-6-10-14-24;/h6,9-10,13-18,22,26H,3-5,7-8,11-12,19-20H2,1-2H3;1H/b28-27-;
InChIKeyATRBSUMQPMMHQY-LXCLTORNSA-N
MW502.12 g/mol
LogP7.12
Rot. Bonds8

About N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride

N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride (PubChem CID 67350050) has the molecular formula C27H36ClN3O2S and a molecular weight of 502.12 g/mol. Its IUPAC name is N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride
PubChem CID67350050
Molecular FormulaC27H36ClN3O2S
Molecular Weight502.12 g/mol
Exact Mass501.22
IUPAC NameN-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride
SMILESCCCCN1/C(=N/C2CCCCC2)SCC1N(C(C)=O)c1ccc(Oc2ccccc2)cc1.Cl
InChIInChI=1S/C27H35N3O2S.ClH/c1-3-4-19-29-26(20-33-27(29)28-22-11-7-5-8-12-22)30(21(2)31)23-15-17-25(18-16-23)32-24-13-9-6-10-14-24;/h6,9-10,13-18,22,26H,3-5,7-8,11-12,19-20H2,1-2H3;1H/b28-27-;
InChIKeyATRBSUMQPMMHQY-LXCLTORNSA-N
XLogP7.12
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.12
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 67348424
N-(4-chlorophenyl)-N-(2-cyclohexylimino-3-propyl-1,3-thiazolidin-4-yl)acetamide;hydrochloride
CID 67348276
N-(2-cyclohexylimino-3-ethyl-1,3-thiazolidin-4-yl)-N-(4-methylphenyl)acetamide;hydrochloride
CID 67346290
N-(3-benzyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-bromophenyl)acetamide;hydrochloride
CID 67349071
N-(2-cyclopropylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(4-ethoxyphenyl)acetamide;hydrochloride
CID 67350948
2-(2-cyclohexylimino-3-propyl-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride
CID 67351067
N-(4-bromophenyl)-N-(2-cyclohexylimino-3-methyl-1,3-thiazolidin-4-yl)acetamide
CID 67348470
N-(3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-ethylphenyl)acetamide
CID 67349910
N-(4-bromophenyl)-N-(2-cyclopentylimino-3-methyl-1,3-thiazolidin-4-yl)acetamide
CID 67350350
N-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-(4-bromophenyl)acetamide
CID 67349645
2-cycloheptylimino-3-methyl-N-(4-phenoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 140532175
2-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 67346202

Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The IUPAC name of N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride (CID 67350050) is N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride is CCCCN1/C(=N/C2CCCCC2)SCC1N(C(C)=O)c1ccc(Oc2ccccc2)cc1.Cl.
What is the InChIKey of N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The InChIKey is ATRBSUMQPMMHQY-LXCLTORNSA-N. The full InChI is InChI=1S/C27H35N3O2S.ClH/c1-3-4-19-29-26(20-33-27(29)28-22-11-7-5-8-12-22)30(21(2)31)23-15-17-25(18-16-23)32-24-13-9-6-10-14-24;/h6,9-10,13-18,22,26H,3-5,7-8,11-12,19-20H2,1-2H3;1H/b28-27-;.
What are the key properties of N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride?
N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride has a molecular weight of 502.12 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)-N-(4-phenoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 67350050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).