3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide

C12H17N5OS — CID 50949946

IUPAC3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide
SMILESCCn1cncc1CNCCC(=O)Nc1nccs1
InChIInChI=1S/C12H17N5OS/c1-2-17-9-14-8-10(17)7-13-4-3-11(18)16-12-15-5-6-19-12/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16,18)
InChIKeyJWSGQTHVKNJWRL-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.48
Rot. Bonds7

About 3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide

3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 50949946) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID50949946
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide
SMILESCCn1cncc1CNCCC(=O)Nc1nccs1
InChIInChI=1S/C12H17N5OS/c1-2-17-9-14-8-10(17)7-13-4-3-11(18)16-12-15-5-6-19-12/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16,18)
InChIKeyJWSGQTHVKNJWRL-UHFFFAOYSA-N
XLogP1.48
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide (CID 50949946) is 3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide is CCn1cncc1CNCCC(=O)Nc1nccs1.
What is the InChIKey of 3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is JWSGQTHVKNJWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-2-17-9-14-8-10(17)7-13-4-3-11(18)16-12-15-5-6-19-12/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16,18).
What are the key properties of 3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide?
3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 279.37 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylimidazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 50949946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).