4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide

C29H37N3O3S — CID 46852764

IUPAC4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide
SMILESCCc1sc(C2CCCCC2)nc1-c1ccc(OCCCCOc2ccc(/C(N)=N\OC)cc2)cc1
InChIInChI=1S/C29H37N3O3S/c1-3-26-27(31-29(36-26)23-9-5-4-6-10-23)21-11-15-24(16-12-21)34-19-7-8-20-35-25-17-13-22(14-18-25)28(30)32-33-2/h11-18,23H,3-10,19-20H2,1-2H3,(H2,30,32)
InChIKeyISYJVAFOUMJSOI-UHFFFAOYSA-N
MW507.70 g/mol
LogP6.92
Rot. Bonds12

About 4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide

4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide (PubChem CID 46852764) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is 4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide
PubChem CID46852764
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC Name4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide
SMILESCCc1sc(C2CCCCC2)nc1-c1ccc(OCCCCOc2ccc(/C(N)=N\OC)cc2)cc1
InChIInChI=1S/C29H37N3O3S/c1-3-26-27(31-29(36-26)23-9-5-4-6-10-23)21-11-15-24(16-12-21)34-19-7-8-20-35-25-17-13-22(14-18-25)28(30)32-33-2/h11-18,23H,3-10,19-20H2,1-2H3,(H2,30,32)
InChIKeyISYJVAFOUMJSOI-UHFFFAOYSA-N
XLogP6.92
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 174643547
4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 73063304
4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 11712743
4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 91047371
4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 44628391
4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 46852307
4-[5-[4-[5-ethyl-2-(ethylsulfonylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 72987146
4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 75058890
4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25183440
N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 25183443
4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 75058957
4-[5-[4-[5-(cyclopentylmethyl)-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 11671333

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide?
The IUPAC name of 4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide (CID 46852764) is 4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide is CCc1sc(C2CCCCC2)nc1-c1ccc(OCCCCOc2ccc(/C(N)=N\OC)cc2)cc1.
What is the InChIKey of 4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide?
The InChIKey is ISYJVAFOUMJSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-3-26-27(31-29(36-26)23-9-5-4-6-10-23)21-11-15-24(16-12-21)34-19-7-8-20-35-25-17-13-22(14-18-25)28(30)32-33-2/h11-18,23H,3-10,19-20H2,1-2H3,(H2,30,32).
What are the key properties of 4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide?
4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide has a molecular weight of 507.70 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-cyclohexyl-5-ethyl-1,3-thiazol-4-yl)phenoxy]butoxy]-N'-methoxybenzenecarboximidamide is sourced from PubChem (CID 46852764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).