1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C25H26Cl2N6O3S2 — CID 139298546

About 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 139298546) has the molecular formula C25H26Cl2N6O3S2 and a molecular weight of 593.56 g/mol. Its IUPAC name is 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 139298546
• Molecular Formula: C25H26Cl2N6O3S2
• Molecular Weight: 593.56 g/mol
• Exact Mass: 592.09
• IUPAC Name: 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: CN1CC2CC1CN2c1sc(N(Cl)C(=O)c2cccnc2N2CCC(C(=O)O)CC2)nc1-c1cc(Cl)cs1
• InChI: InChI=1S/C25H26Cl2N6O3S2/c1-30-11-17-10-16(30)12-32(17)23-20(19-9-15(26)13-37-19)29-25(38-23)33(27)22(34)18-3-2-6-28-21(18)31-7-4-14(5-8-31)24(35)36/h2-3,6,9,13-14,16-17H,4-5,7-8,10-12H2,1H3,(H,35,36)
• InChIKey: BOMNBZYESJXWCS-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 139298546) is 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is CN1CC2CC1CN2c1sc(N(Cl)C(=O)c2cccnc2N2CCC(C(=O)O)CC2)nc1-c1cc(Cl)cs1.

What is the InChIKey of 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is BOMNBZYESJXWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O3S2/c1-30-11-17-10-16(30)12-32(17)23-20(19-9-15(26)13-37-19)29-25(38-23)33(27)22(34)18-3-2-6-28-21(18)31-7-4-14(5-8-31)24(35)36/h2-3,6,9,13-14,16-17H,4-5,7-8,10-12H2,1H3,(H,35,36).

What are the key properties of 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 593.56 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[chloro-[4-(4-chlorothiophen-2-yl)-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139298546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).