4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

C24H30N4O3S — CID 25182841

IUPAC4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(N(C)C)s1
InChIInChI=1S/C24H30N4O3S/c1-17-26-22(24(32-17)28(2)3)18-7-11-20(12-8-18)30-15-5-4-6-16-31-21-13-9-19(10-14-21)23(25)27-29/h7-14,29H,4-6,15-16H2,1-3H3,(H2,25,27)
InChIKeyRSLXIASROJIWQB-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.91
Rot. Bonds11

About 4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 25182841) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID25182841
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(N(C)C)s1
InChIInChI=1S/C24H30N4O3S/c1-17-26-22(24(32-17)28(2)3)18-7-11-20(12-8-18)30-15-5-4-6-16-31-21-13-9-19(10-14-21)23(25)27-29/h7-14,29H,4-6,15-16H2,1-3H3,(H2,25,27)
InChIKeyRSLXIASROJIWQB-UHFFFAOYSA-N
XLogP4.91
TPSA93.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.91
H-Bond Donors ≤ 52
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

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
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-[5-[4-[2-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 16678120
4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 11712743
4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 75058957
4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 46852308
N'-hydroxy-4-[2-[2-[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethoxy]benzenecarboximidamide
CID 44628260
4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 123954086
4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 73063304
N'-hydroxy-4-[5-[4-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 73016993

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 25182841) is 4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(N(C)C)s1.
What is the InChIKey of 4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is RSLXIASROJIWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-17-26-22(24(32-17)28(2)3)18-7-11-20(12-8-18)30-15-5-4-6-16-31-21-13-9-19(10-14-21)23(25)27-29/h7-14,29H,4-6,15-16H2,1-3H3,(H2,25,27).
What are the key properties of 4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 454.60 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 25182841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).