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

C24H29N3O3S — CID 11561243

IUPACN'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
SMILESCC(C)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)cs1
InChIInChI=1S/C24H29N3O3S/c1-17(2)24-26-22(16-31-24)18-6-10-20(11-7-18)29-14-4-3-5-15-30-21-12-8-19(9-13-21)23(25)27-28/h6-13,16-17,28H,3-5,14-15H2,1-2H3,(H2,25,27)
InChIKeyDFDLPGITHICCAK-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.66
Rot. Bonds11

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

N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 11561243) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
PubChem CID11561243
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
SMILESCC(C)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)cs1
InChIInChI=1S/C24H29N3O3S/c1-17(2)24-26-22(16-31-24)18-6-10-20(11-7-18)29-14-4-3-5-15-30-21-12-8-19(9-13-21)23(25)27-28/h6-13,16-17,28H,3-5,14-15H2,1-2H3,(H2,25,27)
InChIKeyDFDLPGITHICCAK-UHFFFAOYSA-N
XLogP5.66
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.66
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[5-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
CID 11677232
4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 44628391
N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 75081786
4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
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
ethanesulfonic acid;N'-hydroxy-4-[5-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
CID 25104254
4-(2-amino-1,3-thiazol-4-yl)-N'-hydroxybenzenecarboximidamide
CID 16773762
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 75058957
4-(5-fluoropentoxy)-N'-hydroxybenzenecarboximidamide
CID 114280249
4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25182841

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide (CID 11561243) is N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide is CC(C)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)cs1.
What is the InChIKey of N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide?
The InChIKey is DFDLPGITHICCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-17(2)24-26-22(16-31-24)18-6-10-20(11-7-18)29-14-4-3-5-15-30-21-12-8-19(9-13-21)23(25)27-28/h6-13,16-17,28H,3-5,14-15H2,1-2H3,(H2,25,27).
What are the key properties of N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide?
N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 439.58 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[5-[4-(2-propan-2-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 11561243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).