4-[5-[4-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

C34H41N5O4S — CID 25147505

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

4-[5-[4-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 25147505) has the molecular formula C34H41N5O4S and a molecular weight of 615.80 g/mol. Its IUPAC name is 4-[5-[4-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-[4-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 25147505
• Molecular Formula: C34H41N5O4S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.29
• IUPAC Name: 4-[5-[4-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
• SMILES: CN(Cc1ccccc1)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(CN2CCOCC2)s1
• InChI: InChI=1S/C34H41N5O4S/c1-38(24-26-8-4-2-5-9-26)34-36-32(31(44-34)25-39-18-22-41-23-19-39)27-10-14-29(15-11-27)42-20-6-3-7-21-43-30-16-12-28(13-17-30)33(35)37-40/h2,4-5,8-17,40H,3,6-7,18-25H2,1H3,(H2,35,37)
• InChIKey: LIHGACDQURAZKT-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 105.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 4-[5-[4-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 25147505) is 4-[5-[4-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

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

The canonical SMILES for 4-[5-[4-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is CN(Cc1ccccc1)c1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N/O)cc3)cc2)c(CN2CCOCC2)s1.

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

The InChIKey is LIHGACDQURAZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4S/c1-38(24-26-8-4-2-5-9-26)34-36-32(31(44-34)25-39-18-22-41-23-19-39)27-10-14-29(15-11-27)42-20-6-3-7-21-43-30-16-12-28(13-17-30)33(35)37-40/h2,4-5,8-17,40H,3,6-7,18-25H2,1H3,(H2,35,37).

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

4-[5-[4-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 615.80 g/mol, XLogP of 6.00, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[2-[benzyl(methyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 25147505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).