1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C16H23N3O2S — CID 9232137

IUPAC1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCOCCCNc1nc(-c2[nH]c(C)c(C(C)=O)c2C)cs1
InChIInChI=1S/C16H23N3O2S/c1-5-21-8-6-7-17-16-19-13(9-22-16)15-10(2)14(12(4)20)11(3)18-15/h9,18H,5-8H2,1-4H3,(H,17,19)
InChIKeyWHTLXMOHDCAZJR-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.80
Rot. Bonds8

About 1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 9232137) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID9232137
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCCOCCCNc1nc(-c2[nH]c(C)c(C(C)=O)c2C)cs1
InChIInChI=1S/C16H23N3O2S/c1-5-21-8-6-7-17-16-19-13(9-22-16)15-10(2)14(12(4)20)11(3)18-15/h9,18H,5-8H2,1-4H3,(H,17,19)
InChIKeyWHTLXMOHDCAZJR-UHFFFAOYSA-N
XLogP3.80
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.80
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 1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 9232137) is 1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CCOCCCNc1nc(-c2[nH]c(C)c(C(C)=O)c2C)cs1.
What is the InChIKey of 1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is WHTLXMOHDCAZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-5-21-8-6-7-17-16-19-13(9-22-16)15-10(2)14(12(4)20)11(3)18-15/h9,18H,5-8H2,1-4H3,(H,17,19).
What are the key properties of 1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 321.45 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 9232137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).