4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

C29H33N5O3S — CID 91299767

IUPAC4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESCCc1sc(NCc2cccnc2)nc1-c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1
InChIInChI=1S/C29H33N5O3S/c1-2-26-27(33-29(38-26)32-20-21-7-6-16-31-19-21)22-8-12-24(13-9-22)36-17-4-3-5-18-37-25-14-10-23(11-15-25)28(30)34-35/h6-16,19,35H,2-5,17-18,20H2,1H3,(H2,30,34)(H,32,33)
InChIKeyJYOAABQNOIKTDS-UHFFFAOYSA-N
MW531.68 g/mol
LogP6.10
Rot. Bonds14

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

4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 91299767) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is 4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID91299767
Molecular FormulaC29H33N5O3S
Molecular Weight531.68 g/mol
Exact Mass531.23
IUPAC Name4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESCCc1sc(NCc2cccnc2)nc1-c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1
InChIInChI=1S/C29H33N5O3S/c1-2-26-27(33-29(38-26)32-20-21-7-6-16-31-19-21)22-8-12-24(13-9-22)36-17-4-3-5-18-37-25-14-10-23(11-15-25)28(30)34-35/h6-16,19,35H,2-5,17-18,20H2,1H3,(H2,30,34)(H,32,33)
InChIKeyJYOAABQNOIKTDS-UHFFFAOYSA-N
XLogP6.10
TPSA114.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.10
H-Bond Donors ≤ 53
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-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 91299767) is 4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CCc1sc(NCc2cccnc2)nc1-c1ccc(OCCCCCOc2ccc(C(N)=NO)cc2)cc1.
What is the InChIKey of 4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is JYOAABQNOIKTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-2-26-27(33-29(38-26)32-20-21-7-6-16-31-19-21)22-8-12-24(13-9-22)36-17-4-3-5-18-37-25-14-10-23(11-15-25)28(30)34-35/h6-16,19,35H,2-5,17-18,20H2,1H3,(H2,30,34)(H,32,33).
What are the key properties of 4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 531.68 g/mol, XLogP of 6.10, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 91299767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).