tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate

C34H47N3O7S2 — CID 57071102

About tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate

tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate (PubChem CID 57071102) has the molecular formula C34H47N3O7S2 and a molecular weight of 673.90 g/mol. Its IUPAC name is tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate
• PubChem CID: 57071102
• Molecular Formula: C34H47N3O7S2
• Molecular Weight: 673.90 g/mol
• Exact Mass: 673.29
• IUPAC Name: tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate
• SMILES: CC(=O)N(OC1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1
• InChI: InChI=1S/C34H47N3O7S2/c1-24(38)37(44-27-15-18-36(19-16-27)32(40)42-33(2,3)4)26-11-9-10-25(22-26)28-13-14-29(46-28)34(17-6-8-21-45-34)23-30(39)35-43-31-12-5-7-20-41-31/h9-11,13-14,22,27,31H,5-8,12,15-21,23H2,1-4H3,(H,35,39)/t31?,34-/m0/s1
• InChIKey: AGYSJGUDKXHLOQ-AEHIRBQFSA-N
• XLogP: 7.18
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.90
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate (CID 57071102) is tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate is CC(=O)N(OC1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCCCS3)s2)c1.

What is the InChIKey of tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate?

The InChIKey is AGYSJGUDKXHLOQ-AEHIRBQFSA-N. The full InChI is InChI=1S/C34H47N3O7S2/c1-24(38)37(44-27-15-18-36(19-16-27)32(40)42-33(2,3)4)26-11-9-10-25(22-26)28-13-14-29(46-28)34(17-6-8-21-45-34)23-30(39)35-43-31-12-5-7-20-41-31/h9-11,13-14,22,27,31H,5-8,12,15-21,23H2,1-4H3,(H,35,39)/t31?,34-/m0/s1.

What are the key properties of tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate?

tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate has a molecular weight of 673.90 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[N-acetyl-3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57071102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).