2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C53H79N7O15S4 — CID 159184710

IUPAC2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCCNS(=O)(=O)c1cc(C(=O)CCC(OC)OC)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.CCNS(=O)(=O)c1cc(C(=O)O)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.COC(CN)OC
InChIInChI=1S/C27H39N3O7S2.C22H29N3O6S2.C4H11NO2/c1-6-29-39(33,34)24-15-19(22(31)13-14-25(35-4)36-5)9-12-21(24)23-16-28-26(38-23)18-7-10-20(11-8-18)30-27(32)37-17(2)3;1-4-24-33(29,30)19-11-15(21(26)27)7-10-17(19)18-12-23-20(32-18)14-5-8-16(9-6-14)25-22(28)31-13(2)3;1-6-4(3-5)7-2/h9,12,15-18,20,25,29H,6-8,10-11,13-14H2,1-5H3,(H,30,32);7,10-14,16,24H,4-6,8-9H2,1-3H3,(H,25,28)(H,26,27);4H,3,5H2,1-2H3
InChIKeyKNILRIBOHSVBMR-UHFFFAOYSA-N
MW1182.52 g/mol
LogP8.38
Rot. Bonds24

About 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 159184710) has the molecular formula C53H79N7O15S4 and a molecular weight of 1182.52 g/mol. Its IUPAC name is 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Name2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
PubChem CID159184710
Molecular FormulaC53H79N7O15S4
Molecular Weight1182.52 g/mol
Exact Mass1181.45
IUPAC Name2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCCNS(=O)(=O)c1cc(C(=O)CCC(OC)OC)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.CCNS(=O)(=O)c1cc(C(=O)O)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.COC(CN)OC
InChIInChI=1S/C27H39N3O7S2.C22H29N3O6S2.C4H11NO2/c1-6-29-39(33,34)24-15-19(22(31)13-14-25(35-4)36-5)9-12-21(24)23-16-28-26(38-23)18-7-10-20(11-8-18)30-27(32)37-17(2)3;1-4-24-33(29,30)19-11-15(21(26)27)7-10-17(19)18-12-23-20(32-18)14-5-8-16(9-6-14)25-22(28)31-13(2)3;1-6-4(3-5)7-2/h9,12,15-18,20,25,29H,6-8,10-11,13-14H2,1-5H3,(H,30,32);7,10-14,16,24H,4-6,8-9H2,1-3H3,(H,25,28)(H,26,27);4H,3,5H2,1-2H3
InChIKeyKNILRIBOHSVBMR-UHFFFAOYSA-N
XLogP8.38
TPSA312.09 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001182.52
LogP ≤ 58.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl N-[4-[5-[4-carbamoyl-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100692
2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid
CID 155100768
propan-2-yl N-[4-[5-[4-(2-aminoethoxy)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115533
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-(1,3-oxazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115313
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100702
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100754
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115451
5-methylpyridazin-3-amine;propan-2-yl N-[4-[5-[4-bromo-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methylpyridazin-3-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 158006819
propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 167262013
5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate
CID 155693603
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-[4-[5-[2-(tert-butylsulfamoyl)-4-pyridin-3-ylphenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115417

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The IUPAC name of 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 159184710) is 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CCNS(=O)(=O)c1cc(C(=O)CCC(OC)OC)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.CCNS(=O)(=O)c1cc(C(=O)O)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.COC(CN)OC.
What is the InChIKey of 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The InChIKey is KNILRIBOHSVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O7S2.C22H29N3O6S2.C4H11NO2/c1-6-29-39(33,34)24-15-19(22(31)13-14-25(35-4)36-5)9-12-21(24)23-16-28-26(38-23)18-7-10-20(11-8-18)30-27(32)37-17(2)3;1-4-24-33(29,30)19-11-15(21(26)27)7-10-17(19)18-12-23-20(32-18)14-5-8-16(9-6-14)25-22(28)31-13(2)3;1-6-4(3-5)7-2/h9,12,15-18,20,25,29H,6-8,10-11,13-14H2,1-5H3,(H,30,32);7,10-14,16,24H,4-6,8-9H2,1-3H3,(H,25,28)(H,26,27);4H,3,5H2,1-2H3.
What are the key properties of 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 1182.52 g/mol, XLogP of 8.38, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethanamine;3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]benzoic acid;propan-2-yl N-[4-[5-[4-(4,4-dimethoxybutanoyl)-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 159184710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).