propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate

C115H160FN19O22S8 — CID 163649025

About propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate

propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate (PubChem CID 163649025) has the molecular formula C115H160FN19O22S8 and a molecular weight of 2436.19 g/mol. Its IUPAC name is propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate
• PubChem CID: 163649025
• Molecular Formula: C115H160FN19O22S8
• Molecular Weight: 2436.19 g/mol
• Exact Mass: 2433.97
• IUPAC Name: propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate
• SMILES: C=S(=O)(NC(C)(C)C)c1cc(NC(=O)NCc2ccccc2)ccc1-c1cnc(N2CCC(NC(=O)OC(C)C)CC2)s1.CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NC(=O)OCc4ccccc4F)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Nc1ccc(-c2cnc(N3CCC(NC(=O)OC(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C31H39FN4O6S2.C31H42N6O4S2.C27H40N4O6S2.C26H39N5O6S2/c1-19(2)42-30(38)34-22-12-10-20(11-13-22)28-33-17-26(43-28)24-15-14-23(16-27(24)44(39,40)36-31(3,4)5)35-29(37)41-18-21-8-6-7-9-25(21)32;1-21(2)41-30(39)35-23-14-16-37(17-15-23)29-33-20-26(42-29)25-13-12-24(18-27(25)43(6,40)36-31(3,4)5)34-28(38)32-19-22-10-8-7-9-11-22;1-16(2)36-25(32)29-19-10-8-18(9-11-19)24-28-15-22(38-24)21-13-12-20(30-26(33)37-17(3)4)14-23(21)39(34,35)31-27(5,6)7;1-16(2)36-24(32)28-18-10-12-31(13-11-18)23-27-15-21(38-23)20-9-8-19(29-25(33)37-17(3)4)14-22(20)39(34,35)30-26(5,6)7/h6-9,14-17,19-20,22,36H,10-13,18H2,1-5H3,(H,34,38)(H,35,37);7-13,18,20-21,23H,6,14-17,19H2,1-5H3,(H,35,39)(H,36,40)(H2,32,34,38);12-19,31H,8-11H2,1-7H3,(H,29,32)(H,30,33);8-9,14-18,30H,10-13H2,1-7H3,(H,28,32)(H,29,33)
• InChIKey: IKQNUBUWBNUFSI-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 535.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2436.19
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?

The IUPAC name of propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate (CID 163649025) is propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?

The canonical SMILES for propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate is C=S(=O)(NC(C)(C)C)c1cc(NC(=O)NCc2ccccc2)ccc1-c1cnc(N2CCC(NC(=O)OC(C)C)CC2)s1.CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NC(=O)OCc4ccccc4F)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Nc1ccc(-c2cnc(N3CCC(NC(=O)OC(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?

The InChIKey is IKQNUBUWBNUFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O6S2.C31H42N6O4S2.C27H40N4O6S2.C26H39N5O6S2/c1-19(2)42-30(38)34-22-12-10-20(11-13-22)28-33-17-26(43-28)24-15-14-23(16-27(24)44(39,40)36-31(3,4)5)35-29(37)41-18-21-8-6-7-9-25(21)32;1-21(2)41-30(39)35-23-14-16-37(17-15-23)29-33-20-26(42-29)25-13-12-24(18-27(25)43(6,40)36-31(3,4)5)34-28(38)32-19-22-10-8-7-9-11-22;1-16(2)36-25(32)29-19-10-8-18(9-11-19)24-28-15-22(38-24)21-13-12-20(30-26(33)37-17(3)4)14-23(21)39(34,35)31-27(5,6)7;1-16(2)36-24(32)28-18-10-12-31(13-11-18)23-27-15-21(38-23)20-9-8-19(29-25(33)37-17(3)4)14-22(20)39(34,35)30-26(5,6)7/h6-9,14-17,19-20,22,36H,10-13,18H2,1-5H3,(H,34,38)(H,35,37);7-13,18,20-21,23H,6,14-17,19H2,1-5H3,(H,35,39)(H,36,40)(H2,32,34,38);12-19,31H,8-11H2,1-7H3,(H,29,32)(H,30,33);8-9,14-18,30H,10-13H2,1-7H3,(H,28,32)(H,29,33).

What are the key properties of propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?

propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate has a molecular weight of 2436.19 g/mol, XLogP of 23.50, 34 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[1-[5-[4-(benzylcarbamoylamino)-2-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate;propan-2-yl N-[1-[5-[2-(tert-butylsulfamoyl)-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 163649025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).