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

C29H37N5O4S — CID 46902669

IUPAC5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
SMILESCC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1
InChIInChI=1S/C29H37N5O4S/c1-22-29(36)32(19-28-20-33(31-30-28)17-23-6-3-2-4-7-23)14-15-39(37,38)34(22)18-24-10-12-26(13-11-24)27-9-5-8-25(16-27)21-35/h5,8-13,16,20,22-23,35H,2-4,6-7,14-15,17-19,21H2,1H3
InChIKeyMRZULJJYZVJQEM-UHFFFAOYSA-N
MW551.71 g/mol
LogP3.58
Rot. Bonds8

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

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46902669) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-methyl-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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
PubChem CID46902669
Molecular FormulaC29H37N5O4S
Molecular Weight551.71 g/mol
Exact Mass551.26
IUPAC Name5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
SMILESCC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1
InChIInChI=1S/C29H37N5O4S/c1-22-29(36)32(19-28-20-33(31-30-28)17-23-6-3-2-4-7-23)14-15-39(37,38)34(22)18-24-10-12-26(13-11-24)27-9-5-8-25(16-27)21-35/h5,8-13,16,20,22-23,35H,2-4,6-7,14-15,17-19,21H2,1H3
InChIKeyMRZULJJYZVJQEM-UHFFFAOYSA-N
XLogP3.58
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 53.58
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-methyl-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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46902669) is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-methyl-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-methyl-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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one is 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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The InChIKey is MRZULJJYZVJQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-22-29(36)32(19-28-20-33(31-30-28)17-23-6-3-2-4-7-23)14-15-39(37,38)34(22)18-24-10-12-26(13-11-24)27-9-5-8-25(16-27)21-35/h5,8-13,16,20,22-23,35H,2-4,6-7,14-15,17-19,21H2,1H3.
What are the key properties of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one?
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 551.71 g/mol, XLogP of 3.58, 8 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-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).