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

C28H36N4O3S — CID 46852307

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

4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 46852307) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 46852307
• Molecular Formula: C28H36N4O3S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.25
• IUPAC Name: 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: CNc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CC2CCCC2)s1
• InChI: InChI=1S/C28H36N4O3S/c1-30-28-31-26(25(36-28)19-20-7-3-4-8-20)21-9-13-23(14-10-21)34-17-5-2-6-18-35-24-15-11-22(12-16-24)27(29)32-33/h9-16,20,33H,2-8,17-19H2,1H3,(H2,29,32)(H,30,31)
• InChIKey: LYPBAQKCYVEATI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 101.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 46852307) is 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CNc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CC2CCCC2)s1.

What is the InChIKey of 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The InChIKey is LYPBAQKCYVEATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-30-28-31-26(25(36-28)19-20-7-3-4-8-20)21-9-13-23(14-10-21)34-17-5-2-6-18-35-24-15-11-22(12-16-24)27(29)32-33/h9-16,20,33H,2-8,17-19H2,1H3,(H2,29,32)(H,30,31).

What are the key properties of 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 508.69 g/mol, XLogP of 6.31, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-(cyclopentylmethyl)-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 46852307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).