1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine

C14H15ClN2O2S — CID 61282663

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(-c2cc(Cl)c3c(c2)OCCO3)sc1C(C)N
InChIInChI=1S/C14H15ClN2O2S/c1-7(16)13-8(2)17-14(20-13)9-5-10(15)12-11(6-9)18-3-4-19-12/h5-7H,3-4,16H2,1-2H3
InChIKeyHQHBQXFBLCJYKX-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.56
Rot. Bonds2

About 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine (PubChem CID 61282663) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
PubChem CID61282663
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(-c2cc(Cl)c3c(c2)OCCO3)sc1C(C)N
InChIInChI=1S/C14H15ClN2O2S/c1-7(16)13-8(2)17-14(20-13)9-5-10(15)12-11(6-9)18-3-4-19-12/h5-7H,3-4,16H2,1-2H3
InChIKeyHQHBQXFBLCJYKX-UHFFFAOYSA-N
XLogP3.56
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61283062
[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,6-dimethylpyrimidin-4-yl]hydrazine
CID 62252059
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine
CID 43556090
2-amino-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazol-4-yl]acetic acid
CID 104527034
4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propan-2-ylimidazole-1,5-diamine
CID 62507933
1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine
CID 114420256
1-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61280917
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine
CID 62483384
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559308
1-[2-(1,3-benzoxazol-6-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 116884498
1-[2-(4-bromo-3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 81440491

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine (CID 61282663) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine is Cc1nc(-c2cc(Cl)c3c(c2)OCCO3)sc1C(C)N.
What is the InChIKey of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The InChIKey is HQHBQXFBLCJYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-7(16)13-8(2)17-14(20-13)9-5-10(15)12-11(6-9)18-3-4-19-12/h5-7H,3-4,16H2,1-2H3.
What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine has a molecular weight of 310.81 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 61282663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).