1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane

C27H39N5O4S — CID 176976581

About 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane

1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane (PubChem CID 176976581) has the molecular formula C27H39N5O4S and a molecular weight of 529.71 g/mol. Its IUPAC name is 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
• PubChem CID: 176976581
• Molecular Formula: C27H39N5O4S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.27
• IUPAC Name: 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
• SMILES: CC.CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c2scnc12
• InChI: InChI=1S/C25H33N5O4S.C2H6/c1-5-30-20(8-9-27-30)18-7-6-17(23-22(18)26-13-35-23)19(12-31)28-24(33)21-10-16(32)11-29(21)25(34)15(4)14(2)3;1-2/h6-9,13-16,19,21,31-32H,5,10-12H2,1-4H3,(H,28,33);1-2H3
• InChIKey: NAQJZQWYMAEWMH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 120.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

The IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane (CID 176976581) is 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

The canonical SMILES for 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane is CC.CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c2scnc12.

What is the InChIKey of 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

The InChIKey is NAQJZQWYMAEWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S.C2H6/c1-5-30-20(8-9-27-30)18-7-6-17(23-22(18)26-13-35-23)19(12-31)28-24(33)21-10-16(32)11-29(21)25(34)15(4)14(2)3;1-2/h6-9,13-16,19,21,31-32H,5,10-12H2,1-4H3,(H,28,33);1-2H3.

What are the key properties of 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane has a molecular weight of 529.71 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 176976581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).