tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate

C25H31N5O4S — CID 155589635

About tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate

tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate (PubChem CID 155589635) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate
• PubChem CID: 155589635
• Molecular Formula: C25H31N5O4S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.21
• IUPAC Name: tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate
• SMILES: Cc1cc(OCCNC(=O)CN(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
• InChI: InChI=1S/C25H31N5O4S/c1-17-13-19(33-12-11-26-22(31)16-30(5)24(32)34-25(2,3)4)14-21(28-17)29-23-27-15-20(35-23)18-9-7-6-8-10-18/h6-10,13-15H,11-12,16H2,1-5H3,(H,26,31)(H,27,28,29)
• InChIKey: DMKFMWKIZNFMHI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate (CID 155589635) is tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate is Cc1cc(OCCNC(=O)CN(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1.

What is the InChIKey of tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate?

The InChIKey is DMKFMWKIZNFMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-17-13-19(33-12-11-26-22(31)16-30(5)24(32)34-25(2,3)4)14-21(28-17)29-23-27-15-20(35-23)18-9-7-6-8-10-18/h6-10,13-15H,11-12,16H2,1-5H3,(H,26,31)(H,27,28,29).

What are the key properties of tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate?

tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 497.62 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 155589635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).