N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C18H20N4O5S — CID 95070428

About N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070428) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95070428
• Molecular Formula: C18H20N4O5S
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.12
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CCOCC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C18H20N4O5S/c1-2-25-9-15(23)22-7-3-4-12(22)17-20-21-18(28-17)16(24)19-11-5-6-13-14(8-11)27-10-26-13/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,19,24)/t12-/m0/s1
• InChIKey: CRIPTZCCNJLBMA-LBPRGKRZSA-N
• XLogP: 2.22
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070428) is N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is CCOCC(=O)N1CCC[C@H]1c1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is CRIPTZCCNJLBMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-2-25-9-15(23)22-7-3-4-12(22)17-20-21-18(28-17)16(24)19-11-5-6-13-14(8-11)27-10-26-13/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,19,24)/t12-/m0/s1.

What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-(2-ethoxyacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).