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

C28H45N3O2S — CID 3856238

IUPAC2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
SMILESCCCC(N)c1nc(C(=O)NCCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cs1
InChIInChI=1S/C28H45N3O2S/c1-8-13-22(29)26-31-23(19-34-26)25(32)30-16-11-12-17-33-24-15-14-20(27(4,5)9-2)18-21(24)28(6,7)10-3/h14-15,18-19,22H,8-13,16-17,29H2,1-7H3,(H,30,32)
InChIKeyYYWFGXBLMHFLEB-UHFFFAOYSA-N
MW487.75 g/mol
LogP6.91
Rot. Bonds14

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

2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide (PubChem CID 3856238) has the molecular formula C28H45N3O2S and a molecular weight of 487.75 g/mol. Its IUPAC name is 2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
PubChem CID3856238
Molecular FormulaC28H45N3O2S
Molecular Weight487.75 g/mol
Exact Mass487.32
IUPAC Name2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
SMILESCCCC(N)c1nc(C(=O)NCCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cs1
InChIInChI=1S/C28H45N3O2S/c1-8-13-22(29)26-31-23(19-34-26)25(32)30-16-11-12-17-33-24-15-14-20(27(4,5)9-2)18-21(24)28(6,7)10-3/h14-15,18-19,22H,8-13,16-17,29H2,1-7H3,(H,30,32)
InChIKeyYYWFGXBLMHFLEB-UHFFFAOYSA-N
XLogP6.91
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide (CID 3856238) is 2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide is CCCC(N)c1nc(C(=O)NCCCCOc2ccc(C(C)(C)CC)cc2C(C)(C)CC)cs1.
What is the InChIKey of 2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YYWFGXBLMHFLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O2S/c1-8-13-22(29)26-31-23(19-34-26)25(32)30-16-11-12-17-33-24-15-14-20(27(4,5)9-2)18-21(24)28(6,7)10-3/h14-15,18-19,22H,8-13,16-17,29H2,1-7H3,(H,30,32).
What are the key properties of 2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide?
2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide has a molecular weight of 487.75 g/mol, XLogP of 6.91, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3856238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).