N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine

C16H18N2O2S — CID 61282341

IUPACN-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
SMILESc1cc2c(cc1-c1ncc(CNC3CC3)s1)OCCCO2
InChIInChI=1S/C16H18N2O2S/c1-6-19-14-5-2-11(8-15(14)20-7-1)16-18-10-13(21-16)9-17-12-3-4-12/h2,5,8,10,12,17H,1,3-4,6-7,9H2
InChIKeyFGEBMIFOQTYWGA-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.22
Rot. Bonds4

About N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine

N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine (PubChem CID 61282341) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
PubChem CID61282341
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
SMILESc1cc2c(cc1-c1ncc(CNC3CC3)s1)OCCCO2
InChIInChI=1S/C16H18N2O2S/c1-6-19-14-5-2-11(8-15(14)20-7-1)16-18-10-13(21-16)9-17-12-3-4-12/h2,5,8,10,12,17H,1,3-4,6-7,9H2
InChIKeyFGEBMIFOQTYWGA-UHFFFAOYSA-N
XLogP3.22
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine (CID 61282341) is N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine is c1cc2c(cc1-c1ncc(CNC3CC3)s1)OCCCO2.
What is the InChIKey of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
The InChIKey is FGEBMIFOQTYWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-6-19-14-5-2-11(8-15(14)20-7-1)16-18-10-13(21-16)9-17-12-3-4-12/h2,5,8,10,12,17H,1,3-4,6-7,9H2.
What are the key properties of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine?
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine has a molecular weight of 302.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 61282341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).