2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide

C28H45N3O2S2 — CID 3856239

About 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide

2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide (PubChem CID 3856239) has the molecular formula C28H45N3O2S2 and a molecular weight of 519.82 g/mol. Its IUPAC name is 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3856239
• Molecular Formula: C28H45N3O2S2
• Molecular Weight: 519.82 g/mol
• Exact Mass: 519.30
• IUPAC Name: 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)c2csc(C(N)CCSC)n2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C28H45N3O2S2/c1-8-27(3,4)20-12-13-24(21(18-20)28(5,6)9-2)33-16-11-10-15-30-25(32)23-19-35-26(31-23)22(29)14-17-34-7/h12-13,18-19,22H,8-11,14-17,29H2,1-7H3,(H,30,32)
• InChIKey: XLZPPJZLGCFANE-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.82
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide (CID 3856239) is 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2csc(C(N)CCSC)n2)c(C(C)(C)CC)c1.

What is the InChIKey of 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide?

The InChIKey is XLZPPJZLGCFANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O2S2/c1-8-27(3,4)20-12-13-24(21(18-20)28(5,6)9-2)33-16-11-10-15-30-25(32)23-19-35-26(31-23)22(29)14-17-34-7/h12-13,18-19,22H,8-11,14-17,29H2,1-7H3,(H,30,32).

What are the key properties of 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide?

2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide has a molecular weight of 519.82 g/mol, XLogP of 6.86, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-amino-3-methylsulfanylpropyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3856239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).