2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine

C13H14N2O2S — CID 62651876

IUPAC2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine
SMILESCC(CN)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C13H14N2O2S/c1-8(5-14)13-15-10(6-18-13)9-2-3-11-12(4-9)17-7-16-11/h2-4,6,8H,5,7,14H2,1H3
InChIKeyZNKKVAGWRILWDN-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.60
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine (PubChem CID 62651876) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine
PubChem CID62651876
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine
SMILESCC(CN)c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C13H14N2O2S/c1-8(5-14)13-15-10(6-18-13)9-2-3-11-12(4-9)17-7-16-11/h2-4,6,8H,5,7,14H2,1H3
InChIKeyZNKKVAGWRILWDN-UHFFFAOYSA-N
XLogP2.60
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 5160609
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 39197619
[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol
CID 46943636
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pentan-3-amine
CID 61336491
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]butan-1-amine
CID 61336845
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 9174003
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride
CID 120558505
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol
CID 28942294
2-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]propan-1-amine
CID 62653135
4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one
CID 94283855
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine (CID 62651876) is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine is CC(CN)c1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine?
The InChIKey is ZNKKVAGWRILWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8(5-14)13-15-10(6-18-13)9-2-3-11-12(4-9)17-7-16-11/h2-4,6,8H,5,7,14H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine?
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine has a molecular weight of 262.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62651876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).