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

C30H40N6O3S — CID 46903125

IUPAC5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(dimethylamino)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(N(C)C)c2)cc1
InChIInChI=1S/C30H40N6O3S/c1-23-30(37)34(21-28-22-35(32-31-28)19-24-8-5-4-6-9-24)16-17-40(38,39)36(23)20-25-12-14-26(15-13-25)27-10-7-11-29(18-27)33(2)3/h7,10-15,18,22-24H,4-6,8-9,16-17,19-21H2,1-3H3
InChIKeyUBGYELKIPOSVHJ-UHFFFAOYSA-N
MW564.76 g/mol
LogP4.15
Rot. Bonds8

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

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46903125) has the molecular formula C30H40N6O3S and a molecular weight of 564.76 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(dimethylamino)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-(dimethylamino)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
PubChem CID46903125
Molecular FormulaC30H40N6O3S
Molecular Weight564.76 g/mol
Exact Mass564.29
IUPAC Name5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(dimethylamino)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(N(C)C)c2)cc1
InChIInChI=1S/C30H40N6O3S/c1-23-30(37)34(21-28-22-35(32-31-28)19-24-8-5-4-6-9-24)16-17-40(38,39)36(23)20-25-12-14-26(15-13-25)27-10-7-11-29(18-27)33(2)3/h7,10-15,18,22-24H,4-6,8-9,16-17,19-21H2,1-3H3
InChIKeyUBGYELKIPOSVHJ-UHFFFAOYSA-N
XLogP4.15
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.76
LogP ≤ 54.15
H-Bond Donors ≤ 50
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-(dimethylamino)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-(dimethylamino)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46903125) is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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(N(C)C)c2)cc1.
What is the InChIKey of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The InChIKey is UBGYELKIPOSVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3S/c1-23-30(37)34(21-28-22-35(32-31-28)19-24-8-5-4-6-9-24)16-17-40(38,39)36(23)20-25-12-14-26(15-13-25)27-10-7-11-29(18-27)33(2)3/h7,10-15,18,22-24H,4-6,8-9,16-17,19-21H2,1-3H3.
What are the key properties of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one?
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 564.76 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 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-(dimethylamino)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).