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

C31H40N4O4S — CID 11671333

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

4-[5-[4-[5-(cyclopentylmethyl)-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 11671333) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is 4-[5-[4-[5-(cyclopentylmethyl)-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-[5-(cyclopentylmethyl)-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 11671333
• Molecular Formula: C31H40N4O4S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.28
• IUPAC Name: 4-[5-[4-[5-(cyclopentylmethyl)-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: N/C(=N\O)c1ccc(OCCCCCOc2ccc(-c3nc(N4CCOCC4)sc3CC3CCCC3)cc2)cc1
• InChI: InChI=1S/C31H40N4O4S/c32-30(34-36)25-10-14-27(15-11-25)39-19-5-1-4-18-38-26-12-8-24(9-13-26)29-28(22-23-6-2-3-7-23)40-31(33-29)35-16-20-37-21-17-35/h8-15,23,36H,1-7,16-22H2,(H2,32,34)
• InChIKey: ZUSLMRTVHCTKAV-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 102.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[4-[5-(cyclopentylmethyl)-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 11671333) is 4-[5-[4-[5-(cyclopentylmethyl)-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 4-[5-[4-[5-(cyclopentylmethyl)-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(OCCCCCOc2ccc(-c3nc(N4CCOCC4)sc3CC3CCCC3)cc2)cc1.

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

The InChIKey is ZUSLMRTVHCTKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4S/c32-30(34-36)25-10-14-27(15-11-25)39-19-5-1-4-18-38-26-12-8-24(9-13-26)29-28(22-23-6-2-3-7-23)40-31(33-29)35-16-20-37-21-17-35/h8-15,23,36H,1-7,16-22H2,(H2,32,34).

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

4-[5-[4-[5-(cyclopentylmethyl)-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 564.75 g/mol, XLogP of 6.10, 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-(cyclopentylmethyl)-2-morpholin-4-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 11671333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).