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

C30H34N4O3S — CID 46852308

IUPAC4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESCc1sc(N(C)Cc2ccccc2)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N\O)cc2)cc1
InChIInChI=1S/C30H34N4O3S/c1-22-28(32-30(38-22)34(2)21-23-9-5-3-6-10-23)24-11-15-26(16-12-24)36-19-7-4-8-20-37-27-17-13-25(14-18-27)29(31)33-35/h3,5-6,9-18,35H,4,7-8,19-21H2,1-2H3,(H2,31,33)
InChIKeyDLGFJUNVGJKMBU-UHFFFAOYSA-N
MW530.69 g/mol
LogP6.48
Rot. Bonds13

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

4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 46852308) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID46852308
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Name4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESCc1sc(N(C)Cc2ccccc2)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N\O)cc2)cc1
InChIInChI=1S/C30H34N4O3S/c1-22-28(32-30(38-22)34(2)21-23-9-5-3-6-10-23)24-11-15-26(16-12-24)36-19-7-4-8-20-37-27-17-13-25(14-18-27)29(31)33-35/h3,5-6,9-18,35H,4,7-8,19-21H2,1-2H3,(H2,31,33)
InChIKeyDLGFJUNVGJKMBU-UHFFFAOYSA-N
XLogP6.48
TPSA93.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.48
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-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25147505
4-[5-[4-[5-ethyl-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 11534021
N'-hydroxy-4-[5-[4-[5-methyl-2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 118249929
4-[5-[4-[5-(dimethylamino)-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25182841
4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 87149115
N'-hydroxy-4-[5-[4-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 73016993
N'-hydroxy-4-[5-[4-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzenecarboximidamide
CID 87149096
4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 11712743
4-[5-[4-[2-[ethyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25183295
4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 75058957
4-[5-[4-[5-[(cyclopropylamino)methyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 25183440
4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 75058890

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 46852308) is 4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is Cc1sc(N(C)Cc2ccccc2)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N\O)cc2)cc1.
What is the InChIKey of 4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is DLGFJUNVGJKMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-22-28(32-30(38-22)34(2)21-23-9-5-3-6-10-23)24-11-15-26(16-12-24)36-19-7-4-8-20-37-27-17-13-25(14-18-27)29(31)33-35/h3,5-6,9-18,35H,4,7-8,19-21H2,1-2H3,(H2,31,33).
What are the key properties of 4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 530.69 g/mol, XLogP of 6.48, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[2-[benzyl(methyl)amino]-5-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 46852308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).