2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

C26H33ClN6O5S — CID 46902682

IUPAC2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
SMILESCOCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)C(C(C)C)C2=O)nn1
InChIInChI=1S/C26H33ClN6O5S/c1-19(2)25-26(34)31(16-23-17-32(30-29-23)10-12-38-18-37-3)11-13-39(35,36)33(25)15-20-4-6-21(7-5-20)22-8-9-24(27)28-14-22/h4-9,14,17,19,25H,10-13,15-16,18H2,1-3H3
InChIKeyAOACZPYMUVIHTP-UHFFFAOYSA-N
MW577.11 g/mol
LogP2.81
Rot. Bonds11

About 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one

2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46902682) has the molecular formula C26H33ClN6O5S and a molecular weight of 577.11 g/mol. Its IUPAC name is 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
PubChem CID46902682
Molecular FormulaC26H33ClN6O5S
Molecular Weight577.11 g/mol
Exact Mass576.19
IUPAC Name2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
SMILESCOCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)C(C(C)C)C2=O)nn1
InChIInChI=1S/C26H33ClN6O5S/c1-19(2)25-26(34)31(16-23-17-32(30-29-23)10-12-38-18-37-3)11-13-39(35,36)33(25)15-20-4-6-21(7-5-20)22-8-9-24(27)28-14-22/h4-9,14,17,19,25H,10-13,15-16,18H2,1-3H3
InChIKeyAOACZPYMUVIHTP-UHFFFAOYSA-N
XLogP2.81
TPSA119.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The IUPAC name of 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46902682) is 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is COCOCCn1cc(CN2CCS(=O)(=O)N(Cc3ccc(-c4ccc(Cl)nc4)cc3)C(C(C)C)C2=O)nn1.
What is the InChIKey of 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The InChIKey is AOACZPYMUVIHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O5S/c1-19(2)25-26(34)31(16-23-17-32(30-29-23)10-12-38-18-37-3)11-13-39(35,36)33(25)15-20-4-6-21(7-5-20)22-8-9-24(27)28-14-22/h4-9,14,17,19,25H,10-13,15-16,18H2,1-3H3.
What are the key properties of 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one has a molecular weight of 577.11 g/mol, XLogP of 2.81, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).