propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate

C26H41N5O6S2 — CID 167083715

About propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate

propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate (PubChem CID 167083715) has the molecular formula C26H41N5O6S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate
• PubChem CID: 167083715
• Molecular Formula: C26H41N5O6S2
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.25
• IUPAC Name: propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2cnc([C@@H]3CCC(NC(O)OC(C)C)CN3)s2)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C26H41N5O6S2/c1-15(2)36-24(32)29-17-8-10-19(22(12-17)39(34,35)31-26(5,6)7)21-14-28-23(38-21)20-11-9-18(13-27-20)30-25(33)37-16(3)4/h8,10,12,14-16,18,20,25,27,30-31,33H,9,11,13H2,1-7H3,(H,29,32)/t18?,20-,25?/m0/s1
• InChIKey: MUGFFRHUXRXBDZ-PSWPWZSKSA-N
• XLogP: 3.93
• TPSA: 150.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate (CID 167083715) is propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2cnc([C@@H]3CCC(NC(O)OC(C)C)CN3)s2)c(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate?

The InChIKey is MUGFFRHUXRXBDZ-PSWPWZSKSA-N. The full InChI is InChI=1S/C26H41N5O6S2/c1-15(2)36-24(32)29-17-8-10-19(22(12-17)39(34,35)31-26(5,6)7)21-14-28-23(38-21)20-11-9-18(13-27-20)30-25(33)37-16(3)4/h8,10,12,14-16,18,20,25,27,30-31,33H,9,11,13H2,1-7H3,(H,29,32)/t18?,20-,25?/m0/s1.

What are the key properties of propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate?

propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate has a molecular weight of 583.78 g/mol, XLogP of 3.93, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[(2S)-5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidin-2-yl]-1,3-thiazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 167083715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).