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

C23H23N5O4S — CID 95070942

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

N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95070942) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 95070942
• Molecular Formula: C23H23N5O4S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.15
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1C
• InChI: InChI=1S/C23H23N5O4S/c1-13-5-6-15(10-14(13)2)25-23(30)28-9-3-4-17(28)21-26-27-22(33-21)20(29)24-16-7-8-18-19(11-16)32-12-31-18/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,24,29)(H,25,30)/t17-/m0/s1
• InChIKey: IXTLGMLAMSUFTF-KRWDZBQOSA-N
• XLogP: 4.50
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	4.50
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-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95070942) is N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1C.

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

The InChIKey is IXTLGMLAMSUFTF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-13-5-6-15(10-14(13)2)25-23(30)28-9-3-4-17(28)21-26-27-22(33-21)20(29)24-16-7-8-18-19(11-16)32-12-31-18/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,24,29)(H,25,30)/t17-/m0/s1.

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

N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 4.50, 4 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-[(2S)-1-[(3,4-dimethylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95070942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).