N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide

C33H42N2O5S — CID 153485801

IUPACN-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cnc(OCCO)s4)c3)CC2O)cc1C
InChIInChI=1S/C33H42N2O5S/c1-21-17-23(12-14-29(21)39-2)27-13-11-26(19-28(27)37)31(35-32(38)22-7-4-3-5-8-22)25-10-6-9-24(18-25)30-20-34-33(41-30)40-16-15-36/h6,9-10,12,14,17-18,20,22,26-28,31,36-37H,3-5,7-8,11,13,15-16,19H2,1-2H3,(H,35,38)
InChIKeyDCXLTILJTHELJT-UHFFFAOYSA-N
MW578.78 g/mol
LogP6.18
Rot. Bonds10

About N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide

N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide (PubChem CID 153485801) has the molecular formula C33H42N2O5S and a molecular weight of 578.78 g/mol. Its IUPAC name is N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
PubChem CID153485801
Molecular FormulaC33H42N2O5S
Molecular Weight578.78 g/mol
Exact Mass578.28
IUPAC NameN-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cnc(OCCO)s4)c3)CC2O)cc1C
InChIInChI=1S/C33H42N2O5S/c1-21-17-23(12-14-29(21)39-2)27-13-11-26(19-28(27)37)31(35-32(38)22-7-4-3-5-8-22)25-10-6-9-24(18-25)30-20-34-33(41-30)40-16-15-36/h6,9-10,12,14,17-18,20,22,26-28,31,36-37H,3-5,7-8,11,13,15-16,19H2,1-2H3,(H,35,38)
InChIKeyDCXLTILJTHELJT-UHFFFAOYSA-N
XLogP6.18
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.78
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-[2-(difluoromethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 153485807
N-[[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 153485825
N-[[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-[3-[[2-(1H-imidazol-2-yl)acetyl]amino]-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 164710966
N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide
CID 153485874
N-[[3-(3-cyclopropyl-1,2-thiazol-5-yl)phenyl]-[3-hydroxy-4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 153485862
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-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-2-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]-1-N-methylcyclohexane-1,4-dicarboxamide
CID 175700375
1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 153485781
propan-2-yl N-[4-[[[4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]carbamoyl]cyclohexyl]carbamate
CID 162781250
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
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-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135330456

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide (CID 153485801) is N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide is COc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(-c4cnc(OCCO)s4)c3)CC2O)cc1C.
What is the InChIKey of N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
The InChIKey is DCXLTILJTHELJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5S/c1-21-17-23(12-14-29(21)39-2)27-13-11-26(19-28(27)37)31(35-32(38)22-7-4-3-5-8-22)25-10-6-9-24(18-25)30-20-34-33(41-30)40-16-15-36/h6,9-10,12,14,17-18,20,22,26-28,31,36-37H,3-5,7-8,11,13,15-16,19H2,1-2H3,(H,35,38).
What are the key properties of N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide?
N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide has a molecular weight of 578.78 g/mol, XLogP of 6.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(2-hydroxyethoxy)-1,3-thiazol-5-yl]phenyl]-[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 153485801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).