N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide

C19H20N4O4S — CID 97147507

About N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 97147507) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 97147507
• Molecular Formula: C19H20N4O4S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.12
• IUPAC Name: N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1CCN(C(=O)c2coc(COc3ccc4sc(C)nc4c3)n2)C1
• InChI: InChI=1S/C19H20N4O4S/c1-11(24)20-13-5-6-23(8-13)19(25)16-9-27-18(22-16)10-26-14-3-4-17-15(7-14)21-12(2)28-17/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,20,24)/t13-/m0/s1
• InChIKey: DPEDYKKDRUQQFV-ZDUSSCGKSA-N
• XLogP: 2.52
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide (CID 97147507) is N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(C(=O)c2coc(COc3ccc4sc(C)nc4c3)n2)C1.

What is the InChIKey of N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide?

The InChIKey is DPEDYKKDRUQQFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-11(24)20-13-5-6-23(8-13)19(25)16-9-27-18(22-16)10-26-14-3-4-17-15(7-14)21-12(2)28-17/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,20,24)/t13-/m0/s1.

What are the key properties of N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide?

N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 400.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 97147507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).