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

C26H33N5O4S — CID 155589826

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

tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 155589826) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 155589826
• Molecular Formula: C26H33N5O4S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.23
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(OCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
• InChI: InChI=1S/C26H33N5O4S/c1-17-14-20(34-13-12-27-23(32)18(2)31(6)25(33)35-26(3,4)5)15-22(29-17)30-24-28-16-21(36-24)19-10-8-7-9-11-19/h7-11,14-16,18H,12-13H2,1-6H3,(H,27,32)(H,28,29,30)/t18-/m0/s1
• InChIKey: JCDHWWJGLAAPQO-SFHVURJKSA-N
• XLogP: 5.01
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	5.01
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-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate (CID 155589826) is tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate.

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

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

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

The InChIKey is JCDHWWJGLAAPQO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-17-14-20(34-13-12-27-23(32)18(2)31(6)25(33)35-26(3,4)5)15-22(29-17)30-24-28-16-21(36-24)19-10-8-7-9-11-19/h7-11,14-16,18H,12-13H2,1-6H3,(H,27,32)(H,28,29,30)/t18-/m0/s1.

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

tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 511.65 g/mol, XLogP of 5.01, 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-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155589826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).