N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine

C13H21N3O2S2 — CID 64650250

IUPACN-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCNC1CCC2(CC1Sc1nnc(C)s1)OCCO2
InChIInChI=1S/C13H21N3O2S2/c1-3-14-10-4-5-13(17-6-7-18-13)8-11(10)20-12-16-15-9(2)19-12/h10-11,14H,3-8H2,1-2H3
InChIKeyJEUJHMGAVPTWCB-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.21
Rot. Bonds4

About N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine

N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64650250) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64650250
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC NameN-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCNC1CCC2(CC1Sc1nnc(C)s1)OCCO2
InChIInChI=1S/C13H21N3O2S2/c1-3-14-10-4-5-13(17-6-7-18-13)8-11(10)20-12-16-15-9(2)19-12/h10-11,14H,3-8H2,1-2H3
InChIKeyJEUJHMGAVPTWCB-UHFFFAOYSA-N
XLogP2.21
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 64650250) is N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine is CCNC1CCC2(CC1Sc1nnc(C)s1)OCCO2.
What is the InChIKey of N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is JEUJHMGAVPTWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-3-14-10-4-5-13(17-6-7-18-13)8-11(10)20-12-16-15-9(2)19-12/h10-11,14H,3-8H2,1-2H3.
What are the key properties of N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 315.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64650250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).