2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

C21H23N5O4S — CID 51696585

About 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (PubChem CID 51696585) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
• PubChem CID: 51696585
• Molecular Formula: C21H23N5O4S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.15
• IUPAC Name: 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
• SMILES: O=C(Cn1nc2c(c1NC(=O)Cc1noc3ccccc13)CSC2)NC[C@H]1CCCO1
• InChI: InChI=1S/C21H23N5O4S/c27-19(8-16-14-5-1-2-6-18(14)30-25-16)23-21-15-11-31-12-17(15)24-26(21)10-20(28)22-9-13-4-3-7-29-13/h1-2,5-6,13H,3-4,7-12H2,(H,22,28)(H,23,27)/t13-/m1/s1
• InChIKey: IXRJOJVWRDXZQU-CYBMUJFWSA-N
• XLogP: 2.25
• TPSA: 111.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?

The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (CID 51696585) is 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.

What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?

The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is O=C(Cn1nc2c(c1NC(=O)Cc1noc3ccccc13)CSC2)NC[C@H]1CCCO1.

What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?

The InChIKey is IXRJOJVWRDXZQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N5O4S/c27-19(8-16-14-5-1-2-6-18(14)30-25-16)23-21-15-11-31-12-17(15)24-26(21)10-20(28)22-9-13-4-3-7-29-13/h1-2,5-6,13H,3-4,7-12H2,(H,22,28)(H,23,27)/t13-/m1/s1.

What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?

2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide has a molecular weight of 441.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-benzoxazol-3-yl)-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is sourced from PubChem (CID 51696585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).