N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide

C27H34N4O3S — CID 25183443

About N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide

N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 25183443) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• PubChem CID: 25183443
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• SMILES: Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CN2CCCC2)s1
• InChI: InChI=1S/C27H34N4O3S/c1-20-29-26(25(35-20)19-31-15-3-4-16-31)21-7-11-23(12-8-21)33-17-5-2-6-18-34-24-13-9-22(10-14-24)27(28)30-32/h7-14,32H,2-6,15-19H2,1H3,(H2,28,30)
• InChIKey: MHHSWCBADGIVGF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 93.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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 N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The IUPAC name of N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (CID 25183443) is N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

What is the SMILES notation for N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The canonical SMILES for N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is Cc1nc(-c2ccc(OCCCCCOc3ccc(/C(N)=N\O)cc3)cc2)c(CN2CCCC2)s1.

What is the InChIKey of N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The InChIKey is MHHSWCBADGIVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-20-29-26(25(35-20)19-31-15-3-4-16-31)21-7-11-23(12-8-21)33-17-5-2-6-18-34-24-13-9-22(10-14-24)27(28)30-32/h7-14,32H,2-6,15-19H2,1H3,(H2,28,30).

What are the key properties of N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 494.66 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[5-[4-[2-methyl-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 25183443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).