N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide

C32H37N3O3S — CID 153485874

IUPACN-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(C#Cc4nncs4)c3)CC2O)cc1C
InChIInChI=1S/C32H37N3O3S/c1-21-17-24(13-15-29(21)38-2)27-14-12-26(19-28(27)36)31(34-32(37)23-8-4-3-5-9-23)25-10-6-7-22(18-25)11-16-30-35-33-20-39-30/h6-7,10,13,15,17-18,20,23,26-28,31,36H,3-5,8-9,12,14,19H2,1-2H3,(H,34,37)
InChIKeyUFFFVKJJTFPXPP-UHFFFAOYSA-N
MW543.73 g/mol
LogP5.94
Rot. Bonds6

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

N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide (PubChem CID 153485874) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide
PubChem CID153485874
Molecular FormulaC32H37N3O3S
Molecular Weight543.73 g/mol
Exact Mass543.26
IUPAC NameN-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide
SMILESCOc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(C#Cc4nncs4)c3)CC2O)cc1C
InChIInChI=1S/C32H37N3O3S/c1-21-17-24(13-15-29(21)38-2)27-14-12-26(19-28(27)36)31(34-32(37)23-8-4-3-5-9-23)25-10-6-7-22(18-25)11-16-30-35-33-20-39-30/h6-7,10,13,15,17-18,20,23,26-28,31,36H,3-5,8-9,12,14,19H2,1-2H3,(H,34,37)
InChIKeyUFFFVKJJTFPXPP-UHFFFAOYSA-N
XLogP5.94
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide (CID 153485874) is N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide is COc1ccc(C2CCC(C(NC(=O)C3CCCCC3)c3cccc(C#Cc4nncs4)c3)CC2O)cc1C.
What is the InChIKey of N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide?
The InChIKey is UFFFVKJJTFPXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3S/c1-21-17-24(13-15-29(21)38-2)27-14-12-26(19-28(27)36)31(34-32(37)23-8-4-3-5-9-23)25-10-6-7-22(18-25)11-16-30-35-33-20-39-30/h6-7,10,13,15,17-18,20,23,26-28,31,36H,3-5,8-9,12,14,19H2,1-2H3,(H,34,37).
What are the key properties of N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide?
N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide has a molecular weight of 543.73 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-4-(4-methoxy-3-methylphenyl)cyclohexyl]-[3-[2-(1,3,4-thiadiazol-2-yl)ethynyl]phenyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 153485874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).