2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane

C23H32N8O4S — CID 160845797

About 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane

2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane (PubChem CID 160845797) has the molecular formula C23H32N8O4S and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane
• PubChem CID: 160845797
• Molecular Formula: C23H32N8O4S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane
• SMILES: N[C@H]1CCN(c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CCCCC3)co2)C1.S
• InChI: InChI=1S/C23H30N8O4.H2S/c24-15-4-7-31(13-15)22-26-17(14-34-22)21(32)25-16-12-18-19(27-20(16)29-5-2-1-3-6-29)28-23(35-18)30-8-10-33-11-9-30;/h12,14-15H,1-11,13,24H2,(H,25,32);1H2/t15-;/m0./s1
• InChIKey: SIPXVWVCWYFMOZ-RSAXXLAASA-N
• XLogP: 1.94
• TPSA: 139.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane?

The IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane (CID 160845797) is 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane.

What is the SMILES notation for 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane?

The canonical SMILES for 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane is N[C@H]1CCN(c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CCCCC3)co2)C1.S.

What is the InChIKey of 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane?

The InChIKey is SIPXVWVCWYFMOZ-RSAXXLAASA-N. The full InChI is InChI=1S/C23H30N8O4.H2S/c24-15-4-7-31(13-15)22-26-17(14-34-22)21(32)25-16-12-18-19(27-20(16)29-5-2-1-3-6-29)28-23(35-18)30-8-10-33-11-9-30;/h12,14-15H,1-11,13,24H2,(H,25,32);1H2/t15-;/m0./s1.

What are the key properties of 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane?

2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane has a molecular weight of 516.63 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide;sulfane is sourced from PubChem (CID 160845797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).