N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide

C22H28N4O4S — CID 30862500

About N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide

N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide (PubChem CID 30862500) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 30862500
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(=O)Nc2c3c(nn2CC(=O)NC[C@@H]2CCCO2)CSC3)cc1
• InChI: InChI=1S/C22H28N4O4S/c1-14(2)30-16-7-5-15(6-8-16)22(28)24-21-18-12-31-13-19(18)25-26(21)11-20(27)23-10-17-4-3-9-29-17/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,23,27)(H,24,28)/t17-/m0/s1
• InChIKey: INHRHDSFMCOAGI-KRWDZBQOSA-N
• XLogP: 2.96
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide?

The IUPAC name of N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide (CID 30862500) is N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2c3c(nn2CC(=O)NC[C@@H]2CCCO2)CSC3)cc1.

What is the InChIKey of N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide?

The InChIKey is INHRHDSFMCOAGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-14(2)30-16-7-5-15(6-8-16)22(28)24-21-18-12-31-13-19(18)25-26(21)11-20(27)23-10-17-4-3-9-29-17/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,23,27)(H,24,28)/t17-/m0/s1.

What are the key properties of N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide?

N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide has a molecular weight of 444.56 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 30862500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).