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

C28H35N5O3S — CID 46902970

IUPAC5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
SMILESCC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H35N5O3S/c1-22-28(34)31(20-27-21-32(30-29-27)18-23-8-4-2-5-9-23)16-17-37(35,36)33(22)19-24-12-14-26(15-13-24)25-10-6-3-7-11-25/h3,6-7,10-15,21-23H,2,4-5,8-9,16-20H2,1H3
InChIKeyJRJODUFUNSNIHF-UHFFFAOYSA-N
MW521.69 g/mol
LogP4.09
Rot. Bonds7

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

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one (PubChem CID 46902970) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
PubChem CID46902970
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
SMILESCC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H35N5O3S/c1-22-28(34)31(20-27-21-32(30-29-27)18-23-8-4-2-5-9-23)16-17-37(35,36)33(22)19-24-12-14-26(15-13-24)25-10-6-3-7-11-25/h3,6-7,10-15,21-23H,2,4-5,8-9,16-20H2,1H3
InChIKeyJRJODUFUNSNIHF-UHFFFAOYSA-N
XLogP4.09
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one?
The IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one (CID 46902970) is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one is CC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one?
The InChIKey is JRJODUFUNSNIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-22-28(34)31(20-27-21-32(30-29-27)18-23-8-4-2-5-9-23)16-17-37(35,36)33(22)19-24-12-14-26(15-13-24)25-10-6-3-7-11-25/h3,6-7,10-15,21-23H,2,4-5,8-9,16-20H2,1H3.
What are the key properties of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one?
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one has a molecular weight of 521.69 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).