tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate

C26H31N5O5S2 — CID 68853196

About tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate (PubChem CID 68853196) has the molecular formula C26H31N5O5S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate
• PubChem CID: 68853196
• Molecular Formula: C26H31N5O5S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.18
• IUPAC Name: tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC1CCCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2csc(-c3cccs3)n2)C1
• InChI: InChI=1S/C26H31N5O5S2/c1-26(2,3)36-25(33)27-11-10-17-6-4-12-30(15-17)21-9-8-18(31(34)35)14-19(21)28-23(32)20-16-38-24(29-20)22-7-5-13-37-22/h5,7-9,13-14,16-17H,4,6,10-12,15H2,1-3H3,(H,27,33)(H,28,32)
• InChIKey: LXUPNKONHGPBLL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 126.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate (CID 68853196) is tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CCCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2csc(-c3cccs3)n2)C1.

What is the InChIKey of tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate?

The InChIKey is LXUPNKONHGPBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-26(2,3)36-25(33)27-11-10-17-6-4-12-30(15-17)21-9-8-18(31(34)35)14-19(21)28-23(32)20-16-38-24(29-20)22-7-5-13-37-22/h5,7-9,13-14,16-17H,4,6,10-12,15H2,1-3H3,(H,27,33)(H,28,32).

What are the key properties of tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate?

tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate has a molecular weight of 557.70 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[1-[4-nitro-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 68853196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).