tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate

C25H28N4O3S2 — CID 20635561

About tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate

tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 20635561) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate
• PubChem CID: 20635561
• Molecular Formula: C25H28N4O3S2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.16
• IUPAC Name: tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate
• SMILES: Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCCC1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28N4O3S2/c1-16-10-11-17(33-21-15-27-24(34-21)28-20-9-5-6-12-26-20)14-18(16)22(30)29-13-7-8-19(29)23(31)32-25(2,3)4/h5-6,9-12,14-15,19H,7-8,13H2,1-4H3,(H,26,27,28)
• InChIKey: VXPBZTXGWRNBAI-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate (CID 20635561) is tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate is Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)N1CCCC1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate?

The InChIKey is VXPBZTXGWRNBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-16-10-11-17(33-21-15-27-24(34-21)28-20-9-5-6-12-26-20)14-18(16)22(30)29-13-7-8-19(29)23(31)32-25(2,3)4/h5-6,9-12,14-15,19H,7-8,13H2,1-4H3,(H,26,27,28).

What are the key properties of tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate?

tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 496.66 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 20635561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).