N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine

C16H19ClN2O2S — CID 75471357

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncc(C(C)NCc2cc(Cl)c3c(c2)OCCCO3)s1
InChIInChI=1S/C16H19ClN2O2S/c1-10(15-9-19-11(2)22-15)18-8-12-6-13(17)16-14(7-12)20-4-3-5-21-16/h6-7,9-10,18H,3-5,8H2,1-2H3
InChIKeyNFZZISLYGRGTSD-UHFFFAOYSA-N
MW338.86 g/mol
LogP4.12
Rot. Bonds4

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine (PubChem CID 75471357) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
PubChem CID75471357
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncc(C(C)NCc2cc(Cl)c3c(c2)OCCCO3)s1
InChIInChI=1S/C16H19ClN2O2S/c1-10(15-9-19-11(2)22-15)18-8-12-6-13(17)16-14(7-12)20-4-3-5-21-16/h6-7,9-10,18H,3-5,8H2,1-2H3
InChIKeyNFZZISLYGRGTSD-UHFFFAOYSA-N
XLogP4.12
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine
CID 43217160
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395702
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]morpholin-4-amine
CID 83009826
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-1-amine
CID 83007068
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655306
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405385
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401977

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine (CID 75471357) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine is Cc1ncc(C(C)NCc2cc(Cl)c3c(c2)OCCCO3)s1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The InChIKey is NFZZISLYGRGTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-10(15-9-19-11(2)22-15)18-8-12-6-13(17)16-14(7-12)20-4-3-5-21-16/h6-7,9-10,18H,3-5,8H2,1-2H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine has a molecular weight of 338.86 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 75471357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).