(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol

C17H22N2O3S — CID 97318460

IUPAC(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol
SMILESCC(C)[C@@H](CCO)NCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H22N2O3S/c1-11(2)14(5-6-20)18-8-13-9-23-17(19-13)12-3-4-15-16(7-12)22-10-21-15/h3-4,7,9,11,14,18,20H,5-6,8,10H2,1-2H3/t14-/m1/s1
InChIKeyVISHTVXUJWLGFX-CQSZACIVSA-N
MW334.44 g/mol
LogP3.04
Rot. Bonds7

About (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol

(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol (PubChem CID 97318460) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol
PubChem CID97318460
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol
SMILESCC(C)[C@@H](CCO)NCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H22N2O3S/c1-11(2)14(5-6-20)18-8-13-9-23-17(19-13)12-3-4-15-16(7-12)22-10-21-15/h3-4,7,9,11,14,18,20H,5-6,8,10H2,1-2H3/t14-/m1/s1
InChIKeyVISHTVXUJWLGFX-CQSZACIVSA-N
XLogP3.04
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol with MolForge

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Related Compounds

3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol
CID 111448609
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine
CID 119114147
1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylpropan-2-ol
CID 119128590
(2S)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-3-methylbutan-1-ol
CID 79254600
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol
CID 119114249
3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119207121
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
CID 64542685
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
1-(1,3-benzodioxol-5-yl)-N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropan-1-amine
CID 167870971
1-[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]ethanol
CID 111113951
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119608519

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol?
The IUPAC name of (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol (CID 97318460) is (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol?
The canonical SMILES for (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol is CC(C)[C@@H](CCO)NCc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol?
The InChIKey is VISHTVXUJWLGFX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-11(2)14(5-6-20)18-8-13-9-23-17(19-13)12-3-4-15-16(7-12)22-10-21-15/h3-4,7,9,11,14,18,20H,5-6,8,10H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol?
(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol has a molecular weight of 334.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 97318460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).