6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C15H17ClN2O2S — CID 63751918

IUPAC6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1nc(C)c(C(C)Nc2cc3c(cc2Cl)OCCO3)s1
InChIInChI=1S/C15H17ClN2O2S/c1-8-15(21-10(3)17-8)9(2)18-12-7-14-13(6-11(12)16)19-4-5-20-14/h6-7,9,18H,4-5H2,1-3H3
InChIKeyQQOGBTCYEWGQGT-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.36
Rot. Bonds3

About 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 63751918) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID63751918
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1nc(C)c(C(C)Nc2cc3c(cc2Cl)OCCO3)s1
InChIInChI=1S/C15H17ClN2O2S/c1-8-15(21-10(3)17-8)9(2)18-12-7-14-13(6-11(12)16)19-4-5-20-14/h6-7,9,18H,4-5H2,1-3H3
InChIKeyQQOGBTCYEWGQGT-UHFFFAOYSA-N
XLogP4.36
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 63751918) is 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Cc1nc(C)c(C(C)Nc2cc3c(cc2Cl)OCCO3)s1.
What is the InChIKey of 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is QQOGBTCYEWGQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-8-15(21-10(3)17-8)9(2)18-12-7-14-13(6-11(12)16)19-4-5-20-14/h6-7,9,18H,4-5H2,1-3H3.
What are the key properties of 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 324.83 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 63751918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).