N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine

C14H17N3O2S — CID 107647555

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCc2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C14H17N3O2S/c1-2-13-16-17-14(20-13)15-9-10-4-5-11-12(8-10)19-7-3-6-18-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,17)
InChIKeyBJXQUFRKGVQAKW-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.87
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 107647555) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID107647555
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NCc2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C14H17N3O2S/c1-2-13-16-17-14(20-13)15-9-10-4-5-11-12(8-10)19-7-3-6-18-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,17)
InChIKeyBJXQUFRKGVQAKW-UHFFFAOYSA-N
XLogP2.87
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

2-chloro-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 107647925
N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 133365786
2-ethoxy-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 107648041
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzamide
CID 113341451
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133425112
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
CID 126766699
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine
CID 60870692
5-ethyl-N-(pyrimidin-5-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 115924687
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)ethanesulfonamide
CID 110780565
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine
CID 133286987

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine (CID 107647555) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(NCc2ccc3c(c2)OCCCO3)s1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is BJXQUFRKGVQAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-13-16-17-14(20-13)15-9-10-4-5-11-12(8-10)19-7-3-6-18-11/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,17).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 291.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107647555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).