4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

C30H40N4O4S — CID 123954086

IUPAC4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(CCN2CC(C)OC(C)C2)s1
InChIInChI=1S/C30H40N4O4S/c1-21-19-34(20-22(2)38-21)16-15-28-29(32-23(3)39-28)24-7-11-26(12-8-24)36-17-5-4-6-18-37-27-13-9-25(10-14-27)30(31)33-35/h7-14,21-22,35H,4-6,15-20H2,1-3H3,(H2,31,33)
InChIKeyXXQXKQMKNXRDNM-UHFFFAOYSA-N
MW552.74 g/mol
LogP5.49
Rot. Bonds13

About 4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 123954086) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is 4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID123954086
Molecular FormulaC30H40N4O4S
Molecular Weight552.74 g/mol
Exact Mass552.28
IUPAC Name4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESCc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(CCN2CC(C)OC(C)C2)s1
InChIInChI=1S/C30H40N4O4S/c1-21-19-34(20-22(2)38-21)16-15-28-29(32-23(3)39-28)24-7-11-26(12-8-24)36-17-5-4-6-18-37-27-13-9-25(10-14-27)30(31)33-35/h7-14,21-22,35H,4-6,15-20H2,1-3H3,(H2,31,33)
InChIKeyXXQXKQMKNXRDNM-UHFFFAOYSA-N
XLogP5.49
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 123954086) is 4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is Cc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(CCN2CC(C)OC(C)C2)s1.
What is the InChIKey of 4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XXQXKQMKNXRDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-21-19-34(20-22(2)38-21)16-15-28-29(32-23(3)39-28)24-7-11-26(12-8-24)36-17-5-4-6-18-37-27-13-9-25(10-14-27)30(31)33-35/h7-14,21-22,35H,4-6,15-20H2,1-3H3,(H2,31,33).
What are the key properties of 4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 552.74 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[5-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 123954086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).