4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen

C39H57N3O4S2 — CID 142430926

IUPAC4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen
SMILESCN(C(=O)C1CCCCC1)c1cccc(-c2cnc(C3CC3)s2)c1.CNC(=O)CCS(C)=O.COc1ccc(C2CCCCC2)cc1C.[H][H]
InChIInChI=1S/C20H24N2OS.C14H20O.C5H11NO2S.H2/c1-22(20(23)15-6-3-2-4-7-15)17-9-5-8-16(12-17)18-13-21-19(24-18)14-10-11-14;1-11-10-13(8-9-14(11)15-2)12-6-4-3-5-7-12;1-6-5(7)3-4-9(2)8;/h5,8-9,12-15H,2-4,6-7,10-11H2,1H3;8-10,12H,3-7H2,1-2H3;3-4H2,1-2H3,(H,6,7);1H
InChIKeyMXXGTAYFEKAMEH-UHFFFAOYSA-N
MW696.04 g/mol
LogP9.03
Rot. Bonds9

About 4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen

4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen (PubChem CID 142430926) has the molecular formula C39H57N3O4S2 and a molecular weight of 696.04 g/mol. Its IUPAC name is 4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen.

Molecular Properties

Compound Name4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen
PubChem CID142430926
Molecular FormulaC39H57N3O4S2
Molecular Weight696.04 g/mol
Exact Mass695.38
IUPAC Name4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen
SMILESCN(C(=O)C1CCCCC1)c1cccc(-c2cnc(C3CC3)s2)c1.CNC(=O)CCS(C)=O.COc1ccc(C2CCCCC2)cc1C.[H][H]
InChIInChI=1S/C20H24N2OS.C14H20O.C5H11NO2S.H2/c1-22(20(23)15-6-3-2-4-7-15)17-9-5-8-16(12-17)18-13-21-19(24-18)14-10-11-14;1-11-10-13(8-9-14(11)15-2)12-6-4-3-5-7-12;1-6-5(7)3-4-9(2)8;/h5,8-9,12-15H,2-4,6-7,10-11H2,1H3;8-10,12H,3-7H2,1-2H3;3-4H2,1-2H3,(H,6,7);1H
InChIKeyMXXGTAYFEKAMEH-UHFFFAOYSA-N
XLogP9.03
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.04
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(cyanomethyl)-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexane-1-carboxamide;4-cyclohexyl-1-methoxy-2-methylbenzene;ethane
CID 142431180
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide;N-methylethenamine;molecular hydrogen
CID 142431005
[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-methylcarbamate
CID 135330226
4-cyano-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 142431040
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-1-(2-hydroxypropanoylamino)-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-1λ3-iodinane-4-carboxamide
CID 142431219
N-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 142430409
4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135330456
[2-[4-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl]-2-hydroxyethyl] carbamate
CID 164710963
4-(2-aminoacetyl)imino-N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 142431169
4-hydroxy-N-[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
CID 146501757
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl]carbamic acid
CID 135330463
[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexyl] N,N-dimethylcarbamate
CID 135330366

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen?
The IUPAC name of 4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen (CID 142430926) is 4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen.
What is the SMILES notation for 4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen?
The canonical SMILES for 4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen is CN(C(=O)C1CCCCC1)c1cccc(-c2cnc(C3CC3)s2)c1.CNC(=O)CCS(C)=O.COc1ccc(C2CCCCC2)cc1C.[H][H].
What is the InChIKey of 4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen?
The InChIKey is MXXGTAYFEKAMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.C14H20O.C5H11NO2S.H2/c1-22(20(23)15-6-3-2-4-7-15)17-9-5-8-16(12-17)18-13-21-19(24-18)14-10-11-14;1-11-10-13(8-9-14(11)15-2)12-6-4-3-5-7-12;1-6-5(7)3-4-9(2)8;/h5,8-9,12-15H,2-4,6-7,10-11H2,1H3;8-10,12H,3-7H2,1-2H3;3-4H2,1-2H3,(H,6,7);1H.
What are the key properties of 4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen?
4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen has a molecular weight of 696.04 g/mol, XLogP of 9.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-methoxy-2-methylbenzene;N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-methylcyclohexanecarboxamide;N-methyl-3-methylsulfinylpropanamide;molecular hydrogen is sourced from PubChem (CID 142430926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).