N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide

C27H36N6O5S — CID 3704565

About N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide

N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide (PubChem CID 3704565) has the molecular formula C27H36N6O5S and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
• PubChem CID: 3704565
• Molecular Formula: C27H36N6O5S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.25
• IUPAC Name: N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
• SMILES: CC(C)N(CC(=O)Nc1nc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cs1)C(=O)C1CCCCC1
• InChI: InChI=1S/C27H36N6O5S/c1-19(2)32(26(36)20-6-4-3-5-7-20)17-24(34)29-27-28-21(18-39-27)16-25(35)31-14-12-30(13-15-31)22-8-10-23(11-9-22)33(37)38/h8-11,18-20H,3-7,12-17H2,1-2H3,(H,28,29,34)
• InChIKey: YQWUZWBBIXUDOJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 128.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide?

The IUPAC name of N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide (CID 3704565) is N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide.

What is the SMILES notation for N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide?

The canonical SMILES for N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide is CC(C)N(CC(=O)Nc1nc(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cs1)C(=O)C1CCCCC1.

What is the InChIKey of N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide?

The InChIKey is YQWUZWBBIXUDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5S/c1-19(2)32(26(36)20-6-4-3-5-7-20)17-24(34)29-27-28-21(18-39-27)16-25(35)31-14-12-30(13-15-31)22-8-10-23(11-9-22)33(37)38/h8-11,18-20H,3-7,12-17H2,1-2H3,(H,28,29,34).

What are the key properties of N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide?

N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide has a molecular weight of 556.69 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide is sourced from PubChem (CID 3704565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).