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

C22H21N5O4S — CID 53072572

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

N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072572) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 53072572
• Molecular Formula: C22H21N5O4S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.13
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCCN2C(=O)NCc2ccccc2)s1
• InChI: InChI=1S/C22H21N5O4S/c28-19(24-15-8-9-17-18(11-15)31-13-30-17)21-26-25-20(32-21)16-7-4-10-27(16)22(29)23-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,23,29)(H,24,28)
• InChIKey: JDEDDNKPROTQEC-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072572) is N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1nnc(C2CCCN2C(=O)NCc2ccccc2)s1.

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

The InChIKey is JDEDDNKPROTQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c28-19(24-15-8-9-17-18(11-15)31-13-30-17)21-26-25-20(32-21)16-7-4-10-27(16)22(29)23-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,23,29)(H,24,28).

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

N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-5-[1-(benzylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).