methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate

C55H85ClN8O12S4 — CID 158526795

IUPACmethane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate
SMILESC.CC(C)OC(=O)Cl.CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(N)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H40N4O6S2.C23H34N4O4S2.C4H7ClO2.CH4/c1-16(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;1-14(2)31-22(28)26-17-10-11-18(20(12-17)33(29,30)27-23(3,4)5)19-13-25-21(32-19)15-6-8-16(24)9-7-15;1-3(2)7-4(5)6;/h12-19,31H,8-11H2,1-7H3,(H,29,32)(H,30,33);10-16,27H,6-9,24H2,1-5H3,(H,26,28);3H,1-2H3;1H4
InChIKeyHMWNSNWUXAKLTQ-UHFFFAOYSA-N
MW1214.05 g/mol
LogP13.24
Rot. Bonds15

About methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate

methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate (PubChem CID 158526795) has the molecular formula C55H85ClN8O12S4 and a molecular weight of 1214.05 g/mol. Its IUPAC name is methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate.

Molecular Properties

Compound Namemethane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate
PubChem CID158526795
Molecular FormulaC55H85ClN8O12S4
Molecular Weight1214.05 g/mol
Exact Mass1212.49
IUPAC Namemethane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate
SMILESC.CC(C)OC(=O)Cl.CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(N)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H40N4O6S2.C23H34N4O4S2.C4H7ClO2.CH4/c1-16(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;1-14(2)31-22(28)26-17-10-11-18(20(12-17)33(29,30)27-23(3,4)5)19-13-25-21(32-19)15-6-8-16(24)9-7-15;1-3(2)7-4(5)6;/h12-19,31H,8-11H2,1-7H3,(H,29,32)(H,30,33);10-16,27H,6-9,24H2,1-5H3,(H,26,28);3H,1-2H3;1H4
InChIKeyHMWNSNWUXAKLTQ-UHFFFAOYSA-N
XLogP13.24
TPSA285.43 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001214.05
LogP ≤ 513.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate?
The IUPAC name of methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate (CID 158526795) is methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate.
What is the SMILES notation for methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate?
The canonical SMILES for methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate is C.CC(C)OC(=O)Cl.CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(N)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Nc1ccc(-c2cnc(C3CCC(NC(=O)OC(C)C)CC3)s2)c(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate?
The InChIKey is HMWNSNWUXAKLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O6S2.C23H34N4O4S2.C4H7ClO2.CH4/c1-16(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;1-14(2)31-22(28)26-17-10-11-18(20(12-17)33(29,30)27-23(3,4)5)19-13-25-21(32-19)15-6-8-16(24)9-7-15;1-3(2)7-4(5)6;/h12-19,31H,8-11H2,1-7H3,(H,29,32)(H,30,33);10-16,27H,6-9,24H2,1-5H3,(H,26,28);3H,1-2H3;1H4.
What are the key properties of methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate?
methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate has a molecular weight of 1214.05 g/mol, XLogP of 13.24, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methane;propan-2-yl N-[4-[2-(4-aminocyclohexyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]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 carbonochloridate is sourced from PubChem (CID 158526795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).