N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

C21H21N5O2S2 — CID 18289126

About N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide

N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 18289126) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
• PubChem CID: 18289126
• Molecular Formula: C21H21N5O2S2
• Molecular Weight: 439.57 g/mol
• Exact Mass: 439.11
• IUPAC Name: N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
• SMILES: C=CCn1c(C)cc(-c2csc(NC(=O)CCc3nc(-c4cccs4)no3)n2)c1C
• InChI: InChI=1S/C21H21N5O2S2/c1-4-9-26-13(2)11-15(14(26)3)16-12-30-21(22-16)23-18(27)7-8-19-24-20(25-28-19)17-6-5-10-29-17/h4-6,10-12H,1,7-9H2,2-3H3,(H,22,23,27)
• InChIKey: WBUICHNWHZVBMR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?

The IUPAC name of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 18289126) is N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide.

What is the SMILES notation for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?

The canonical SMILES for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is C=CCn1c(C)cc(-c2csc(NC(=O)CCc3nc(-c4cccs4)no3)n2)c1C.

What is the InChIKey of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?

The InChIKey is WBUICHNWHZVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-4-9-26-13(2)11-15(14(26)3)16-12-30-21(22-16)23-18(27)7-8-19-24-20(25-28-19)17-6-5-10-29-17/h4-6,10-12H,1,7-9H2,2-3H3,(H,22,23,27).

What are the key properties of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide?

N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 439.57 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 18289126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).