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

C15H17ClN2O3S — CID 146145041

IUPAC1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol
SMILESCc1nscc1CNCC(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H17ClN2O3S/c1-9-11(8-22-18-9)6-17-7-13(19)10-4-12(16)15-14(5-10)20-2-3-21-15/h4-5,8,13,17,19H,2-3,6-7H2,1H3
InChIKeyMCIMIZYWHBROIV-UHFFFAOYSA-N
MW340.83 g/mol
LogP2.70
Rot. Bonds5

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

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol (PubChem CID 146145041) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol
PubChem CID146145041
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol
SMILESCc1nscc1CNCC(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H17ClN2O3S/c1-9-11(8-22-18-9)6-17-7-13(19)10-4-12(16)15-14(5-10)20-2-3-21-15/h4-5,8,13,17,19H,2-3,6-7H2,1H3
InChIKeyMCIMIZYWHBROIV-UHFFFAOYSA-N
XLogP2.70
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol
CID 111440487
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol
CID 111440476
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(6-methyl-2-pyridinyl)amino]ethanol
CID 133483436
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride
CID 120635163
(1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
CID 129402356
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-3-methoxypropanamide;hydrochloride
CID 120990557
4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride
CID 119332137
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
2-(1H-benzimidazol-2-ylamino)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 133410353

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol (CID 146145041) is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol is Cc1nscc1CNCC(O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol?
The InChIKey is MCIMIZYWHBROIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-9-11(8-22-18-9)6-17-7-13(19)10-4-12(16)15-14(5-10)20-2-3-21-15/h4-5,8,13,17,19H,2-3,6-7H2,1H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol?
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol has a molecular weight of 340.83 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol is sourced from PubChem (CID 146145041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).