1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide

C33H42N2O4S — CID 153485781

IUPAC1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ncc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)C(C)C3)C(=O)C3(O)CCCCC3)c2)s1
InChIInChI=1S/C33H42N2O4S/c1-22-17-24(11-13-28(22)25-12-14-29(38-3)23(2)18-25)21-35(31(36)33(37)15-6-5-7-16-33)27-10-8-9-26(19-27)30-20-34-32(39-4)40-30/h8-10,12,14,18-20,22,24,28,37H,5-7,11,13,15-17,21H2,1-4H3
InChIKeyICHYXCURSUBLRD-UHFFFAOYSA-N
MW562.78 g/mol
LogP7.38
Rot. Bonds8

About 1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide

1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 153485781) has the molecular formula C33H42N2O4S and a molecular weight of 562.78 g/mol. Its IUPAC name is 1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID153485781
Molecular FormulaC33H42N2O4S
Molecular Weight562.78 g/mol
Exact Mass562.29
IUPAC Name1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ncc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)C(C)C3)C(=O)C3(O)CCCCC3)c2)s1
InChIInChI=1S/C33H42N2O4S/c1-22-17-24(11-13-28(22)25-12-14-29(38-3)23(2)18-25)21-35(31(36)33(37)15-6-5-7-16-33)27-10-8-9-26(19-27)30-20-34-32(39-4)40-30/h8-10,12,14,18-20,22,24,28,37H,5-7,11,13,15-17,21H2,1-4H3
InChIKeyICHYXCURSUBLRD-UHFFFAOYSA-N
XLogP7.38
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 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) is 1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide is COc1ncc(-c2cccc(N(CC3CCC(c4ccc(OC)c(C)c4)C(C)C3)C(=O)C3(O)CCCCC3)c2)s1.
What is the InChIKey of 1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is ICHYXCURSUBLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4S/c1-22-17-24(11-13-28(22)25-12-14-29(38-3)23(2)18-25)21-35(31(36)33(37)15-6-5-7-16-33)27-10-8-9-26(19-27)30-20-34-32(39-4)40-30/h8-10,12,14,18-20,22,24,28,37H,5-7,11,13,15-17,21H2,1-4H3.
What are the key properties of 1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide?
1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)-3-methylcyclohexyl]methyl]-N-[3-(2-methoxy-1,3-thiazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 153485781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).