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

C27H35N5O5S — CID 46902972

IUPAC5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
SMILESCOCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)C(C(C)C)C2=O)nn1
InChIInChI=1S/C27H35N5O5S/c1-21(2)26-27(33)30(18-25-19-31(29-28-25)13-15-37-20-36-3)14-16-38(34,35)32(26)17-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h4-12,19,21,26H,13-18,20H2,1-3H3
InChIKeySAKZTBXRQLMWKH-UHFFFAOYSA-N
MW541.67 g/mol
LogP2.76
Rot. Bonds11

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

5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46902972) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 5-[[1-[2-(methoxymethoxy)ethyl]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-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
PubChem CID46902972
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
SMILESCOCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)C(C(C)C)C2=O)nn1
InChIInChI=1S/C27H35N5O5S/c1-21(2)26-27(33)30(18-25-19-31(29-28-25)13-15-37-20-36-3)14-16-38(34,35)32(26)17-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h4-12,19,21,26H,13-18,20H2,1-3H3
InChIKeySAKZTBXRQLMWKH-UHFFFAOYSA-N
XLogP2.76
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(methoxymethoxy)ethyl]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-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46902972) is 5-[[1-[2-(methoxymethoxy)ethyl]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-[2-(methoxymethoxy)ethyl]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-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one is COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccccc4)cc3)C(C(C)C)C2=O)nn1.
What is the InChIKey of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The InChIKey is SAKZTBXRQLMWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-21(2)26-27(33)30(18-25-19-31(29-28-25)13-15-37-20-36-3)14-16-38(34,35)32(26)17-22-9-11-24(12-10-22)23-7-5-4-6-8-23/h4-12,19,21,26H,13-18,20H2,1-3H3.
What are the key properties of 5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
5-[[1-[2-(methoxymethoxy)ethyl]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 541.67 g/mol, XLogP of 2.76, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(methoxymethoxy)ethyl]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 46902972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).