formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole

C23H35N3O6S — CID 154918807

About formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole

formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 154918807) has the molecular formula C23H35N3O6S and a molecular weight of 481.62 g/mol. Its IUPAC name is formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

• Compound Name: formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
• PubChem CID: 154918807
• Molecular Formula: C23H35N3O6S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.22
• IUPAC Name: formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
• SMILES: CO[C@H]1CN(Cc2cc(CN3CCCCC3)cs2)C[C@H]1Cc1cc(C)no1.O=CO.O=CO
• InChI: InChI=1S/C21H31N3O2S.2CH2O2/c1-16-8-19(26-22-16)10-18-12-24(14-21(18)25-2)13-20-9-17(15-27-20)11-23-6-4-3-5-7-23;2*2-1-3/h8-9,15,18,21H,3-7,10-14H2,1-2H3;2*1H,(H,2,3)/t18-,21+;;/m1../s1
• InChIKey: HQJSETQCFOVDKU-UITHODHBSA-N
• XLogP: 3.12
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole?

The IUPAC name of formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole (CID 154918807) is formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole.

What is the SMILES notation for formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole?

The canonical SMILES for formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole is CO[C@H]1CN(Cc2cc(CN3CCCCC3)cs2)C[C@H]1Cc1cc(C)no1.O=CO.O=CO.

What is the InChIKey of formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole?

The InChIKey is HQJSETQCFOVDKU-UITHODHBSA-N. The full InChI is InChI=1S/C21H31N3O2S.2CH2O2/c1-16-8-19(26-22-16)10-18-12-24(14-21(18)25-2)13-20-9-17(15-27-20)11-23-6-4-3-5-7-23;2*2-1-3/h8-9,15,18,21H,3-7,10-14H2,1-2H3;2*1H,(H,2,3)/t18-,21+;;/m1../s1.

What are the key properties of formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole?

formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 481.62 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;5-[[(3R,4R)-4-methoxy-1-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 154918807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).