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

C30H39N3O3S — CID 44628391

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

4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 44628391) has the molecular formula C30H39N3O3S and a molecular weight of 521.73 g/mol. Its IUPAC name is 4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 44628391
• Molecular Formula: C30H39N3O3S
• Molecular Weight: 521.73 g/mol
• Exact Mass: 521.27
• IUPAC Name: 4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: CC(C)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(CC2CCCC2)s1
• InChI: InChI=1S/C30H39N3O3S/c1-21(2)30-32-28(27(37-30)20-22-8-4-5-9-22)23-10-14-25(15-11-23)35-18-6-3-7-19-36-26-16-12-24(13-17-26)29(31)33-34/h10-17,21-22,34H,3-9,18-20H2,1-2H3,(H2,31,33)
• InChIKey: FJTAWSJVCRJCJC-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 89.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.73
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 44628391) is 4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CC(C)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(CC2CCCC2)s1.

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

The InChIKey is FJTAWSJVCRJCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3S/c1-21(2)30-32-28(27(37-30)20-22-8-4-5-9-22)23-10-14-25(15-11-23)35-18-6-3-7-19-36-26-16-12-24(13-17-26)29(31)33-34/h10-17,21-22,34H,3-9,18-20H2,1-2H3,(H2,31,33).

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

4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 521.73 g/mol, XLogP of 7.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-(cyclopentylmethyl)-2-propan-2-yl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 44628391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).