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

C30H39N5O3S — CID 46902974

IUPAC5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
SMILESCC(C)C1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H39N5O3S/c1-23(2)29-30(36)33(21-28-22-34(32-31-28)19-24-9-5-3-6-10-24)17-18-39(37,38)35(29)20-25-13-15-27(16-14-25)26-11-7-4-8-12-26/h4,7-8,11-16,22-24,29H,3,5-6,9-10,17-21H2,1-2H3
InChIKeyATFWUWMCCYSVTG-UHFFFAOYSA-N
MW549.74 g/mol
LogP4.72
Rot. Bonds8

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

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46902974) has the molecular formula C30H39N5O3S and a molecular weight of 549.74 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
PubChem CID46902974
Molecular FormulaC30H39N5O3S
Molecular Weight549.74 g/mol
Exact Mass549.28
IUPAC Name5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
SMILESCC(C)C1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H39N5O3S/c1-23(2)29-30(36)33(21-28-22-34(32-31-28)19-24-9-5-3-6-10-24)17-18-39(37,38)35(29)20-25-13-15-27(16-14-25)26-11-7-4-8-12-26/h4,7-8,11-16,22-24,29H,3,5-6,9-10,17-21H2,1-2H3
InChIKeyATFWUWMCCYSVTG-UHFFFAOYSA-N
XLogP4.72
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 54.72
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]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46902974) is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one is CC(C)C1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The InChIKey is ATFWUWMCCYSVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3S/c1-23(2)29-30(36)33(21-28-22-34(32-31-28)19-24-9-5-3-6-10-24)17-18-39(37,38)35(29)20-25-13-15-27(16-14-25)26-11-7-4-8-12-26/h4,7-8,11-16,22-24,29H,3,5-6,9-10,17-21H2,1-2H3.
What are the key properties of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one has a molecular weight of 549.74 g/mol, XLogP of 4.72, 8 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]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).