(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine

C13H13ClN2O2S — CID 61332442

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine
SMILESNC(c1cc(Cl)c2c(c1)OCCCO2)c1nccs1
InChIInChI=1S/C13H13ClN2O2S/c14-9-6-8(11(15)13-16-2-5-19-13)7-10-12(9)18-4-1-3-17-10/h2,5-7,11H,1,3-4,15H2
InChIKeyACDPPJVBFCGXGW-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.01
Rot. Bonds2

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine (PubChem CID 61332442) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine
PubChem CID61332442
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine
SMILESNC(c1cc(Cl)c2c(c1)OCCCO2)c1nccs1
InChIInChI=1S/C13H13ClN2O2S/c14-9-6-8(11(15)13-16-2-5-19-13)7-10-12(9)18-4-1-3-17-10/h2,5-7,11H,1,3-4,15H2
InChIKeyACDPPJVBFCGXGW-UHFFFAOYSA-N
XLogP3.01
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine
CID 61332839
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330663
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43558956
N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335976
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
(3-chloro-4-methylphenyl)-(1,3-thiazol-2-yl)methanamine
CID 106818042
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 17407194
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-thiophen-2-ylethanol
CID 65150505
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
CID 43263222
(4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine
CID 61330890
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol
CID 63975992

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine (CID 61332442) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine is NC(c1cc(Cl)c2c(c1)OCCCO2)c1nccs1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine?
The InChIKey is ACDPPJVBFCGXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c14-9-6-8(11(15)13-16-2-5-19-13)7-10-12(9)18-4-1-3-17-10/h2,5-7,11H,1,3-4,15H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine has a molecular weight of 296.78 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine is sourced from PubChem (CID 61332442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).