1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C61H87BrN12O10S4 — CID 159191200

IUPAC1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC.C.CC(C)OC(=O)N1CCC(c2ncc(-c3ccc(NC(=O)NCc4ccccn4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.CC(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.Cc1ccc(NC(=O)NCc2ccccn2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C29H38N6O5S2.C18H24N4O3S.C12H17BrN2O2S.2CH4/c1-19(2)40-28(37)35-14-11-20(12-15-35)26-31-18-24(41-26)23-10-9-21(16-25(23)42(38,39)34-29(3,4)5)33-27(36)32-17-22-8-6-7-13-30-22;1-13-8-9-14(11-16(13)26(24,25)22-18(2,3)4)21-17(23)20-12-15-7-5-6-10-19-15;1-8(2)17-12(16)15-5-3-9(4-6-15)11-14-7-10(13)18-11;;/h6-10,13,16,18-20,34H,11-12,14-15,17H2,1-5H3,(H2,32,33,36);5-11,22H,12H2,1-4H3,(H2,20,21,23);7-9H,3-6H2,1-2H3;2*1H4
InChIKeyKOCLENSXFNSWFY-UHFFFAOYSA-N
MW1356.61 g/mol
LogP13.02
Rot. Bonds15

About 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 159191200) has the molecular formula C61H87BrN12O10S4 and a molecular weight of 1356.61 g/mol. Its IUPAC name is 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID159191200
Molecular FormulaC61H87BrN12O10S4
Molecular Weight1356.61 g/mol
Exact Mass1354.47
IUPAC Name1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC.C.CC(C)OC(=O)N1CCC(c2ncc(-c3ccc(NC(=O)NCc4ccccn4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.CC(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.Cc1ccc(NC(=O)NCc2ccccn2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C29H38N6O5S2.C18H24N4O3S.C12H17BrN2O2S.2CH4/c1-19(2)40-28(37)35-14-11-20(12-15-35)26-31-18-24(41-26)23-10-9-21(16-25(23)42(38,39)34-29(3,4)5)33-27(36)32-17-22-8-6-7-13-30-22;1-13-8-9-14(11-16(13)26(24,25)22-18(2,3)4)21-17(23)20-12-15-7-5-6-10-19-15;1-8(2)17-12(16)15-5-3-9(4-6-15)11-14-7-10(13)18-11;;/h6-10,13,16,18-20,34H,11-12,14-15,17H2,1-5H3,(H2,32,33,36);5-11,22H,12H2,1-4H3,(H2,20,21,23);7-9H,3-6H2,1-2H3;2*1H4
InChIKeyKOCLENSXFNSWFY-UHFFFAOYSA-N
XLogP13.02
TPSA285.24 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001356.61
LogP ≤ 513.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]-1-(oxetan-3-yl)cyclohexyl] carbamate
CID 175043481
1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(2R)-1-pyridin-2-ylpropan-2-yl]urea
CID 139295979
tert-butyl 4-[5-[2-tert-butylsulfinamoyl-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 155429210
[(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl] N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155425821
1-[3-(tert-butylsulfamoyl)-4-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 155429207
propan-2-yl N-[(3S,6R)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]carbamate
CID 138462642
N-tert-butyl-2-methyl-5-(3-methylbutoxy)benzenesulfonamide;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(3-methylbutoxy)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 157370403
propan-2-yl N-[(3R,6S)-6-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]oxan-3-yl]sulfanylcarbamate
CID 139296097
1-[3-(tert-butylsulfamoyl)-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-[(1S)-1-phenylethyl]urea
CID 138464898
propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylcarbamoylamino]cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 138741225
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
[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]-(pyridin-2-ylmethyl)carbamic acid
CID 154976441

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 159191200) is 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C.C.CC(C)OC(=O)N1CCC(c2ncc(-c3ccc(NC(=O)NCc4ccccn4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.CC(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.Cc1ccc(NC(=O)NCc2ccccn2)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is KOCLENSXFNSWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5S2.C18H24N4O3S.C12H17BrN2O2S.2CH4/c1-19(2)40-28(37)35-14-11-20(12-15-35)26-31-18-24(41-26)23-10-9-21(16-25(23)42(38,39)34-29(3,4)5)33-27(36)32-17-22-8-6-7-13-30-22;1-13-8-9-14(11-16(13)26(24,25)22-18(2,3)4)21-17(23)20-12-15-7-5-6-10-19-15;1-8(2)17-12(16)15-5-3-9(4-6-15)11-14-7-10(13)18-11;;/h6-10,13,16,18-20,34H,11-12,14-15,17H2,1-5H3,(H2,32,33,36);5-11,22H,12H2,1-4H3,(H2,20,21,23);7-9H,3-6H2,1-2H3;2*1H4.
What are the key properties of 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 1356.61 g/mol, XLogP of 13.02, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159191200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).