N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide

C24H30N4O3S — CID 44628260

IUPACN'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide
SMILESCc1nc(-c2ccc(OCCNCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1
InChIInChI=1S/C24H30N4O3S/c1-16(2)23-22(27-17(3)32-23)18-4-8-20(9-5-18)30-14-12-26-13-15-31-21-10-6-19(7-11-21)24(25)28-29/h4-11,16,26,29H,12-15H2,1-3H3,(H2,25,28)
InChIKeyXNJHYTITTMLSOW-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.38
Rot. Bonds11

About N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide

N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide (PubChem CID 44628260) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide
PubChem CID44628260
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide
SMILESCc1nc(-c2ccc(OCCNCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1
InChIInChI=1S/C24H30N4O3S/c1-16(2)23-22(27-17(3)32-23)18-4-8-20(9-5-18)30-14-12-26-13-15-31-21-10-6-19(7-11-21)24(25)28-29/h4-11,16,26,29H,12-15H2,1-3H3,(H2,25,28)
InChIKeyXNJHYTITTMLSOW-UHFFFAOYSA-N
XLogP4.38
TPSA101.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
CID 25104254
N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-3-ium-4-yl)phenoxy]pentoxy]benzenecarboximidamide;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide;methane
CID 172986655
N'-hydroxy-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25182841
4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N-oxobenzenecarboximidamide
CID 87501248
2-methyl-4-[4-(5-phenoxypentoxy)phenyl]-5-propan-2-yl-1,3-thiazole
CID 91079540
4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25183440
4-[2-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide
CID 77027442
N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 149151773
N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 25183443
N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide
CID 90825786

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide (CID 44628260) is N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide is Cc1nc(-c2ccc(OCCNCCOc3ccc(/C(N)=N/O)cc3)cc2)c(C(C)C)s1.
What is the InChIKey of N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide?
The InChIKey is XNJHYTITTMLSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-16(2)23-22(27-17(3)32-23)18-4-8-20(9-5-18)30-14-12-26-13-15-31-21-10-6-19(7-11-21)24(25)28-29/h4-11,16,26,29H,12-15H2,1-3H3,(H2,25,28).
What are the key properties of N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide has a molecular weight of 454.60 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide is sourced from PubChem (CID 44628260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).