[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine

C17H14N2O2S — CID 39197619

IUPAC[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C17H14N2O2S/c18-8-11-1-3-12(4-2-11)17-19-14(9-22-17)13-5-6-15-16(7-13)21-10-20-15/h1-7,9H,8,10,18H2
InChIKeyXTCLQMLQNKOLLH-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.66
Rot. Bonds3

About [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine

[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine (PubChem CID 39197619) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
PubChem CID39197619
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C17H14N2O2S/c18-8-11-1-3-12(4-2-11)17-19-14(9-22-17)13-5-6-15-16(7-13)21-10-20-15/h1-7,9H,8,10,18H2
InChIKeyXTCLQMLQNKOLLH-UHFFFAOYSA-N
XLogP3.66
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenol
CID 28942294
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 62651876
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
[4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 63152339
2-(1,3-benzodioxol-5-yl)-4-chloro-1,3-thiazole
CID 116892273
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 9174003
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pentan-3-amine
CID 61336491

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine?
The IUPAC name of [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine (CID 39197619) is [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine?
The canonical SMILES for [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine is NCc1ccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine?
The InChIKey is XTCLQMLQNKOLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c18-8-11-1-3-12(4-2-11)17-19-14(9-22-17)13-5-6-15-16(7-13)21-10-20-15/h1-7,9H,8,10,18H2.
What are the key properties of [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine?
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine has a molecular weight of 310.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine is sourced from PubChem (CID 39197619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).