[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate

C30H35N3O7S2 — CID 168849876

About [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate

[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate (PubChem CID 168849876) has the molecular formula C30H35N3O7S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate.

Molecular Properties

• Compound Name: [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate
• PubChem CID: 168849876
• Molecular Formula: C30H35N3O7S2
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.19
• IUPAC Name: [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate
• SMILES: CCCCOCCC(=O)Oc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCOCC4)c(OC)cc3C)s2)cc1
• InChI: InChI=1S/C30H35N3O7S2/c1-4-5-13-38-14-10-26(34)40-22-8-6-21(7-9-22)28(35)32-30-31-19-27(42-30)41-25-18-23(24(37-3)17-20(25)2)29(36)33-11-15-39-16-12-33/h6-9,17-19H,4-5,10-16H2,1-3H3,(H,31,32,35)
• InChIKey: GWKFWBDEPSYSGW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate?

The IUPAC name of [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate (CID 168849876) is [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate.

What is the SMILES notation for [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate?

The canonical SMILES for [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate is CCCCOCCC(=O)Oc1ccc(C(=O)Nc2ncc(Sc3cc(C(=O)N4CCOCC4)c(OC)cc3C)s2)cc1.

What is the InChIKey of [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate?

The InChIKey is GWKFWBDEPSYSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S2/c1-4-5-13-38-14-10-26(34)40-22-8-6-21(7-9-22)28(35)32-30-31-19-27(42-30)41-25-18-23(24(37-3)17-20(25)2)29(36)33-11-15-39-16-12-33/h6-9,17-19H,4-5,10-16H2,1-3H3,(H,31,32,35).

What are the key properties of [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate?

[4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate has a molecular weight of 613.76 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[4-methoxy-2-methyl-5-(morpholine-4-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl] 3-butoxypropanoate is sourced from PubChem (CID 168849876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).