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

C14H15ClN2O2S — CID 43674577

IUPAC6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1nc(C(C)Nc2cc3c(cc2Cl)OCCO3)cs1
InChIInChI=1S/C14H15ClN2O2S/c1-8(12-7-20-9(2)17-12)16-11-6-14-13(5-10(11)15)18-3-4-19-14/h5-8,16H,3-4H2,1-2H3
InChIKeyIEWLSNZJHZDDJH-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.05
Rot. Bonds3

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

6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 43674577) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID43674577
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1nc(C(C)Nc2cc3c(cc2Cl)OCCO3)cs1
InChIInChI=1S/C14H15ClN2O2S/c1-8(12-7-20-9(2)17-12)16-11-6-14-13(5-10(11)15)18-3-4-19-14/h5-8,16H,3-4H2,1-2H3
InChIKeyIEWLSNZJHZDDJH-UHFFFAOYSA-N
XLogP4.05
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.05
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-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 43674577) is 6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Cc1nc(C(C)Nc2cc3c(cc2Cl)OCCO3)cs1.
What is the InChIKey of 6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is IEWLSNZJHZDDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8(12-7-20-9(2)17-12)16-11-6-14-13(5-10(11)15)18-3-4-19-14/h5-8,16H,3-4H2,1-2H3.
What are the key properties of 6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 310.81 g/mol, XLogP of 4.05, 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-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 43674577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).