N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C20H21N3O3S — CID 86983409

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 86983409) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
• PubChem CID: 86983409
• Molecular Formula: C20H21N3O3S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.13
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
• SMILES: CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(C)n(-c2nccs2)c1C
• InChI: InChI=1S/C20H21N3O3S/c1-4-22(11-15-5-6-17-18(10-15)26-12-25-17)19(24)16-9-13(2)23(14(16)3)20-21-7-8-27-20/h5-10H,4,11-12H2,1-3H3
• InChIKey: YKZMFEQPWNBTAY-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 86983409) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(C)n(-c2nccs2)c1C.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The InChIKey is YKZMFEQPWNBTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-22(11-15-5-6-17-18(10-15)26-12-25-17)19(24)16-9-13(2)23(14(16)3)20-21-7-8-27-20/h5-10H,4,11-12H2,1-3H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 86983409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).