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

C19H24N2O2S — CID 84589219

IUPACN-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
SMILESCc1csc(C(NC(C)c2ccc3c(c2)OCCCO3)C2CC2)n1
InChIInChI=1S/C19H24N2O2S/c1-12-11-24-19(20-12)18(14-4-5-14)21-13(2)15-6-7-16-17(10-15)23-9-3-8-22-16/h6-7,10-11,13-14,18,21H,3-5,8-9H2,1-2H3
InChIKeyZEFBQNGFORPTFK-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.41
Rot. Bonds5

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

N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (PubChem CID 84589219) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
PubChem CID84589219
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC NameN-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
SMILESCc1csc(C(NC(C)c2ccc3c(c2)OCCCO3)C2CC2)n1
InChIInChI=1S/C19H24N2O2S/c1-12-11-24-19(20-12)18(14-4-5-14)21-13(2)15-6-7-16-17(10-15)23-9-3-8-22-16/h6-7,10-11,13-14,18,21H,3-5,8-9H2,1-2H3
InChIKeyZEFBQNGFORPTFK-UHFFFAOYSA-N
XLogP4.41
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-methyl-1,3-thiazol-2-yl)methanol
CID 104769409
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81388204
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
CID 81389427
N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]pentan-2-amine
CID 115724057
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165903
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
CID 43609831
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322864
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine
CID 43535500
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
1-[(R)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 99817793
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 56914260

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The IUPAC name of N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (CID 84589219) is N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine.
What is the SMILES notation for N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The canonical SMILES for N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine is Cc1csc(C(NC(C)c2ccc3c(c2)OCCCO3)C2CC2)n1.
What is the InChIKey of N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The InChIKey is ZEFBQNGFORPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-12-11-24-19(20-12)18(14-4-5-14)21-13(2)15-6-7-16-17(10-15)23-9-3-8-22-16/h6-7,10-11,13-14,18,21H,3-5,8-9H2,1-2H3.
What are the key properties of N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine has a molecular weight of 344.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine is sourced from PubChem (CID 84589219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).