1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C23H23Cl2N7O4S2 — CID 175665467

About 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 175665467) has the molecular formula C23H23Cl2N7O4S2 and a molecular weight of 596.52 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 175665467
• Molecular Formula: C23H23Cl2N7O4S2
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.06
• IUPAC Name: 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: O=NN1CCN(c2sc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(Cl)c3)nc2-c2cc(Cl)cs2)CC1
• InChI: InChI=1S/C23H23Cl2N7O4S2/c24-15-10-17(37-12-15)18-21(31-5-7-32(29-36)8-6-31)38-23(27-18)28-20(33)14-9-16(25)19(26-11-14)30-3-1-13(2-4-30)22(34)35/h9-13H,1-8H2,(H,34,35)(H,27,28,33)
• InChIKey: XFJZMETUZJPHLU-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 131.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 175665467) is 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=NN1CCN(c2sc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(Cl)c3)nc2-c2cc(Cl)cs2)CC1.

What is the InChIKey of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is XFJZMETUZJPHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N7O4S2/c24-15-10-17(37-12-15)18-21(31-5-7-32(29-36)8-6-31)38-23(27-18)28-20(33)14-9-16(25)19(26-11-14)30-3-1-13(2-4-30)22(34)35/h9-13H,1-8H2,(H,34,35)(H,27,28,33).

What are the key properties of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 596.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-nitrosopiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175665467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).