3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine

C16H18N2O2S — CID 61330899

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCCO2)c1nc2c(s1)CCC2
InChIInChI=1S/C16H18N2O2S/c17-15(16-18-11-3-1-4-14(11)21-16)10-5-6-12-13(9-10)20-8-2-7-19-12/h5-6,9,15H,1-4,7-8,17H2
InChIKeyLYMVVWPGTIQVJH-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.84
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine (PubChem CID 61330899) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine
PubChem CID61330899
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine
SMILESNC(c1ccc2c(c1)OCCCO2)c1nc2c(s1)CCC2
InChIInChI=1S/C16H18N2O2S/c17-15(16-18-11-3-1-4-14(11)21-16)10-5-6-12-13(9-10)20-8-2-7-19-12/h5-6,9,15H,1-4,7-8,17H2
InChIKeyLYMVVWPGTIQVJH-UHFFFAOYSA-N
XLogP2.84
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(3,4,5-trifluorophenyl)methanamine
CID 63078223
(3,5-dichlorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 61331896
(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 61330111
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
CID 43464089
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 104851088
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 79981059
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
CID 115604705
(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 103215186
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine
CID 105143380
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine
CID 61330106

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine (CID 61330899) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine is NC(c1ccc2c(c1)OCCCO2)c1nc2c(s1)CCC2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine?
The InChIKey is LYMVVWPGTIQVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-15(16-18-11-3-1-4-14(11)21-16)10-5-6-12-13(9-10)20-8-2-7-19-12/h5-6,9,15H,1-4,7-8,17H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine has a molecular weight of 302.40 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanamine is sourced from PubChem (CID 61330899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).