N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide

C28H36N4O4S — CID 24760798

About N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide

N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide (PubChem CID 24760798) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
• PubChem CID: 24760798
• Molecular Formula: C28H36N4O4S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.25
• IUPAC Name: N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
• SMILES: Cc1nc(-c2ccc(OCCCCCOc3ccccc3/C(N)=N/O)cc2)c(CCNC(=O)C(C)C)s1
• InChI: InChI=1S/C28H36N4O4S/c1-19(2)28(33)30-16-15-25-26(31-20(3)37-25)21-11-13-22(14-12-21)35-17-7-4-8-18-36-24-10-6-5-9-23(24)27(29)32-34/h5-6,9-14,19,34H,4,7-8,15-18H2,1-3H3,(H2,29,32)(H,30,33)
• InChIKey: FFYYPPZTWPDXJO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 119.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
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-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide?

The IUPAC name of N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide (CID 24760798) is N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide?

The canonical SMILES for N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide is Cc1nc(-c2ccc(OCCCCCOc3ccccc3/C(N)=N/O)cc2)c(CCNC(=O)C(C)C)s1.

What is the InChIKey of N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide?

The InChIKey is FFYYPPZTWPDXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-19(2)28(33)30-16-15-25-26(31-20(3)37-25)21-11-13-22(14-12-21)35-17-7-4-8-18-36-24-10-6-5-9-23(24)27(29)32-34/h5-6,9-14,19,34H,4,7-8,15-18H2,1-3H3,(H2,29,32)(H,30,33).

What are the key properties of N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide?

N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide has a molecular weight of 524.69 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 24760798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).