5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one

C32H43N5O4S — CID 46902678

IUPAC5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
SMILESCC(C)CC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1
InChIInChI=1S/C32H43N5O4S/c1-24(2)17-31-32(39)35(21-30-22-36(34-33-30)19-25-7-4-3-5-8-25)15-16-42(40,41)37(31)20-26-11-13-28(14-12-26)29-10-6-9-27(18-29)23-38/h6,9-14,18,22,24-25,31,38H,3-5,7-8,15-17,19-21,23H2,1-2H3
InChIKeyOAINSNISZHYXGW-UHFFFAOYSA-N
MW593.79 g/mol
LogP4.61
Rot. Bonds10

About 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46902678) has the molecular formula C32H43N5O4S and a molecular weight of 593.79 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
PubChem CID46902678
Molecular FormulaC32H43N5O4S
Molecular Weight593.79 g/mol
Exact Mass593.30
IUPAC Name5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
SMILESCC(C)CC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1
InChIInChI=1S/C32H43N5O4S/c1-24(2)17-31-32(39)35(21-30-22-36(34-33-30)19-25-7-4-3-5-8-25)15-16-42(40,41)37(31)20-26-11-13-28(14-12-26)29-10-6-9-27(18-29)23-38/h6,9-14,18,22,24-25,31,38H,3-5,7-8,15-17,19-21,23H2,1-2H3
InChIKeyOAINSNISZHYXGW-UHFFFAOYSA-N
XLogP4.61
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.79
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46902678) is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is CC(C)CC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1.
What is the InChIKey of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The InChIKey is OAINSNISZHYXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4S/c1-24(2)17-31-32(39)35(21-30-22-36(34-33-30)19-25-7-4-3-5-8-25)15-16-42(40,41)37(31)20-26-11-13-28(14-12-26)29-10-6-9-27(18-29)23-38/h6,9-14,18,22,24-25,31,38H,3-5,7-8,15-17,19-21,23H2,1-2H3.
What are the key properties of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 593.79 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).