tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate

C25H26ClN5O4S — CID 162386948

About tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 162386948) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 162386948
• Molecular Formula: C25H26ClN5O4S
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.14
• IUPAC Name: tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4Cl)cs3)nc2)CC1
• InChI: InChI=1S/C25H26ClN5O4S/c1-25(2,3)35-24(34)31-12-10-30(11-13-31)22(33)16-8-9-19(27-14-16)21(32)29-23-28-20(15-36-23)17-6-4-5-7-18(17)26/h4-9,14-15H,10-13H2,1-3H3,(H,28,29,32)
• InChIKey: OEYHVMYQIGAWHM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 162386948) is tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4Cl)cs3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate?

The InChIKey is OEYHVMYQIGAWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c1-25(2,3)35-24(34)31-12-10-30(11-13-31)22(33)16-8-9-19(27-14-16)21(32)29-23-28-20(15-36-23)17-6-4-5-7-18(17)26/h4-9,14-15H,10-13H2,1-3H3,(H,28,29,32).

What are the key properties of tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 528.03 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 162386948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).