[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone

C17H20ClN5O3S — CID 26359596

IUPAC[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cn(CCNCc2cc3c(cc2Cl)OCO3)nn1)N1CCSCC1
InChIInChI=1S/C17H20ClN5O3S/c18-13-8-16-15(25-11-26-16)7-12(13)9-19-1-2-23-10-14(20-21-23)17(24)22-3-5-27-6-4-22/h7-8,10,19H,1-6,9,11H2
InChIKeyBNRWJXUUYJDIQU-UHFFFAOYSA-N
MW409.90 g/mol
LogP1.64
Rot. Bonds6

About [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone

[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 26359596) has the molecular formula C17H20ClN5O3S and a molecular weight of 409.90 g/mol. Its IUPAC name is [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID26359596
Molecular FormulaC17H20ClN5O3S
Molecular Weight409.90 g/mol
Exact Mass409.10
IUPAC Name[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cn(CCNCc2cc3c(cc2Cl)OCO3)nn1)N1CCSCC1
InChIInChI=1S/C17H20ClN5O3S/c18-13-8-16-15(25-11-26-16)7-12(13)9-19-1-2-23-10-14(20-21-23)17(24)22-3-5-27-6-4-22/h7-8,10,19H,1-6,9,11H2
InChIKeyBNRWJXUUYJDIQU-UHFFFAOYSA-N
XLogP1.64
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone (CID 26359596) is [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone is O=C(c1cn(CCNCc2cc3c(cc2Cl)OCO3)nn1)N1CCSCC1.
What is the InChIKey of [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is BNRWJXUUYJDIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3S/c18-13-8-16-15(25-11-26-16)7-12(13)9-19-1-2-23-10-14(20-21-23)17(24)22-3-5-27-6-4-22/h7-8,10,19H,1-6,9,11H2.
What are the key properties of [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 409.90 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 26359596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).