N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide

C32H46N6O4S — CID 25183157

About N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide

N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 25183157) has the molecular formula C32H46N6O4S and a molecular weight of 610.83 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• PubChem CID: 25183157
• Molecular Formula: C32H46N6O4S
• Molecular Weight: 610.83 g/mol
• Exact Mass: 610.33
• IUPAC Name: N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
• SMILES: CC(C)NCc1sc(N(C)CCN2CCOCC2)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N\O)cc2)cc1
• InChI: InChI=1S/C32H46N6O4S/c1-24(2)34-23-29-30(35-32(43-29)37(3)15-16-38-17-21-40-22-18-38)25-7-11-27(12-8-25)41-19-5-4-6-20-42-28-13-9-26(10-14-28)31(33)36-39/h7-14,24,34,39H,4-6,15-23H2,1-3H3,(H2,33,36)
• InChIKey: TVXFTWVSNCYEBN-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 117.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.83
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The IUPAC name of N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (CID 25183157) is N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

What is the SMILES notation for N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The canonical SMILES for N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is CC(C)NCc1sc(N(C)CCN2CCOCC2)nc1-c1ccc(OCCCCCOc2ccc(/C(N)=N\O)cc2)cc1.

What is the InChIKey of N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

The InChIKey is TVXFTWVSNCYEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O4S/c1-24(2)34-23-29-30(35-32(43-29)37(3)15-16-38-17-21-40-22-18-38)25-7-11-27(12-8-25)41-19-5-4-6-20-42-28-13-9-26(10-14-28)31(33)36-39/h7-14,24,34,39H,4-6,15-23H2,1-3H3,(H2,33,36).

What are the key properties of N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?

N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 610.83 g/mol, XLogP of 4.80, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[5-[4-[2-[methyl(2-morpholin-4-ylethyl)amino]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 25183157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).