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

C14H15ClN2O2S — CID 61330663

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
SMILESCc1csc(C(N)c2cc(Cl)c3c(c2)OCCCO3)n1
InChIInChI=1S/C14H15ClN2O2S/c1-8-7-20-14(17-8)12(16)9-5-10(15)13-11(6-9)18-3-2-4-19-13/h5-7,12H,2-4,16H2,1H3
InChIKeyFMBBQRNFTIENTH-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.31
Rot. Bonds2

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

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine (PubChem CID 61330663) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
PubChem CID61330663
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
SMILESCc1csc(C(N)c2cc(Cl)c3c(c2)OCCCO3)n1
InChIInChI=1S/C14H15ClN2O2S/c1-8-7-20-14(17-8)12(16)9-5-10(15)13-11(6-9)18-3-2-4-19-13/h5-7,12H,2-4,16H2,1H3
InChIKeyFMBBQRNFTIENTH-UHFFFAOYSA-N
XLogP3.31
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine
CID 61332442
(4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine
CID 61330890
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43558956
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559308
(2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8821635
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol
CID 104769409
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methylthiophen-3-yl)methanol
CID 65099963
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654752
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
CID 81422475
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61331525
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine (CID 61330663) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine is Cc1csc(C(N)c2cc(Cl)c3c(c2)OCCCO3)n1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine?
The InChIKey is FMBBQRNFTIENTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8-7-20-14(17-8)12(16)9-5-10(15)13-11(6-9)18-3-2-4-19-13/h5-7,12H,2-4,16H2,1H3.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine has a molecular weight of 310.81 g/mol, XLogP of 3.31, 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)-(4-methyl-1,3-thiazol-2-yl)methanamine is sourced from PubChem (CID 61330663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).