N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine

C19H25N3O4S — CID 154866610

IUPACN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCOC(C)(C)c1nsc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)n1
InChIInChI=1S/C19H25N3O4S/c1-18(2,23-3)16-21-17(27-22-16)20-11-19(6-8-24-9-7-19)13-4-5-14-15(10-13)26-12-25-14/h4-5,10H,6-9,11-12H2,1-3H3,(H,20,21,22)
InChIKeyUWROGXDVLMYZTQ-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.31
Rot. Bonds6

About N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 154866610) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID154866610
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCOC(C)(C)c1nsc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)n1
InChIInChI=1S/C19H25N3O4S/c1-18(2,23-3)16-21-17(27-22-16)20-11-19(6-8-24-9-7-19)13-4-5-14-15(10-13)26-12-25-14/h4-5,10H,6-9,11-12H2,1-3H3,(H,20,21,22)
InChIKeyUWROGXDVLMYZTQ-UHFFFAOYSA-N
XLogP3.31
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 47983986
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608436
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylsulfamoyl]ethanamine
CID 122141076
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide
CID 154859829
1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride
CID 170458797
5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one
CID 154866351
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol
CID 47078025
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile
CID 154860358
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methylquinoline-4-carboxamide
CID 47874077

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine (CID 154866610) is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine is COC(C)(C)c1nsc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)n1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is UWROGXDVLMYZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-18(2,23-3)16-21-17(27-22-16)20-11-19(6-8-24-9-7-19)13-4-5-14-15(10-13)26-12-25-14/h4-5,10H,6-9,11-12H2,1-3H3,(H,20,21,22).
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine?
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 391.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 154866610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).