7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C26H31N3O4S — CID 143210586

About 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 143210586) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 143210586
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1cc(C(=O)N(CC2=CSC(c3ccccc3)N2)C[C@@H]2CCCN2)cc2c1OC(C)(C)O2
• InChI: InChI=1S/C26H31N3O4S/c1-26(2)32-22-13-18(12-21(31-3)23(22)33-26)25(30)29(14-19-10-7-11-27-19)15-20-16-34-24(28-20)17-8-5-4-6-9-17/h4-6,8-9,12-13,16,19,24,27-28H,7,10-11,14-15H2,1-3H3/t19-,24?/m0/s1
• InChIKey: XZDMQNMUGDSVNZ-XGLRFROISA-N
• XLogP: 4.27
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 143210586) is 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1cc(C(=O)N(CC2=CSC(c3ccccc3)N2)C[C@@H]2CCCN2)cc2c1OC(C)(C)O2.

What is the InChIKey of 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is XZDMQNMUGDSVNZ-XGLRFROISA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-26(2)32-22-13-18(12-21(31-3)23(22)33-26)25(30)29(14-19-10-7-11-27-19)15-20-16-34-24(28-20)17-8-5-4-6-9-17/h4-6,8-9,12-13,16,19,24,27-28H,7,10-11,14-15H2,1-3H3/t19-,24?/m0/s1.

What are the key properties of 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 143210586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).