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

C31H39N3O3S — CID 135330469

IUPAC4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4nnc(C)s4)c3)CC2)cc1C
InChIInChI=1S/C31H39N3O3S/c1-20-17-25(13-16-29(20)37-3)23-9-7-22(8-10-23)19-34(31(36)24-11-14-28(35)15-12-24)27-6-4-5-26(18-27)30-33-32-21(2)38-30/h4-6,13,16-18,22-24,28,35H,7-12,14-15,19H2,1-3H3
InChIKeyNGYCCSRPGXHVLC-UHFFFAOYSA-N
MW533.74 g/mol
LogP6.69
Rot. Bonds7

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

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 135330469) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID135330469
Molecular FormulaC31H39N3O3S
Molecular Weight533.74 g/mol
Exact Mass533.27
IUPAC Name4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4nnc(C)s4)c3)CC2)cc1C
InChIInChI=1S/C31H39N3O3S/c1-20-17-25(13-16-29(20)37-3)23-9-7-22(8-10-23)19-34(31(36)24-11-14-28(35)15-12-24)27-6-4-5-26(18-27)30-33-32-21(2)38-30/h4-6,13,16-18,22-24,28,35H,7-12,14-15,19H2,1-3H3
InChIKeyNGYCCSRPGXHVLC-UHFFFAOYSA-N
XLogP6.69
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide (CID 135330469) is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4nnc(C)s4)c3)CC2)cc1C.
What is the InChIKey of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is NGYCCSRPGXHVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-20-17-25(13-16-29(20)37-3)23-9-7-22(8-10-23)19-34(31(36)24-11-14-28(35)15-12-24)27-6-4-5-26(18-27)30-33-32-21(2)38-30/h4-6,13,16-18,22-24,28,35H,7-12,14-15,19H2,1-3H3.
What are the key properties of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide?
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 533.74 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135330469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).