tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C25H26ClN5O3S — CID 162386980

About tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 162386980) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 162386980
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(C(=O)Nc3nc(-c4ccccc4Cl)cs3)nc1)C2
• InChI: InChI=1S/C25H26ClN5O3S/c1-24(2,3)34-23(33)31-14-25(15-31)12-30(13-25)16-8-9-19(27-10-16)21(32)29-22-28-20(11-35-22)17-6-4-5-7-18(17)26/h4-11H,12-15H2,1-3H3,(H,28,29,32)
• InChIKey: KZLSJLVNDSTYFP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 162386980) is tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(C(=O)Nc3nc(-c4ccccc4Cl)cs3)nc1)C2.

What is the InChIKey of tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is KZLSJLVNDSTYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-24(2,3)34-23(33)31-14-25(15-31)12-30(13-25)16-8-9-19(27-10-16)21(32)29-22-28-20(11-35-22)17-6-4-5-7-18(17)26/h4-11H,12-15H2,1-3H3,(H,28,29,32).

What are the key properties of tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 512.04 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[6-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 162386980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).