propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate

C26H39N5O6S2 — CID 139296077

About propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate

propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate (PubChem CID 139296077) has the molecular formula C26H39N5O6S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 139296077
• Molecular Formula: C26H39N5O6S2
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.23
• IUPAC Name: propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]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/C26H39N5O6S2/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/h8,10,12,14-16,18,20,27,31H,9,11,13H2,1-7H3,(H,29,32)(H,30,33)/t18?,20-/m0/s1
• InChIKey: DBZWEUWVEPUMGD-IJHRGXPZSA-N
• XLogP: 4.77
• TPSA: 147.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate (CID 139296077) is propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]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-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate?

The InChIKey is DBZWEUWVEPUMGD-IJHRGXPZSA-N. The full InChI is InChI=1S/C26H39N5O6S2/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/h8,10,12,14-16,18,20,27,31H,9,11,13H2,1-7H3,(H,29,32)(H,30,33)/t18?,20-/m0/s1.

What are the key properties of propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate?

propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate has a molecular weight of 581.76 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(6S)-6-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 139296077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).