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

C12H19N3O2S2 — CID 64648311

IUPACN-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1Sc1nnc(C)s1)OCCO2
InChIInChI=1S/C12H19N3O2S2/c1-8-14-15-11(18-8)19-10-7-12(16-5-6-17-12)4-3-9(10)13-2/h9-10,13H,3-7H2,1-2H3
InChIKeyMMCDJZBMZUWMBJ-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.82
Rot. Bonds3

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

N-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64648311) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is N-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64648311
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC NameN-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1Sc1nnc(C)s1)OCCO2
InChIInChI=1S/C12H19N3O2S2/c1-8-14-15-11(18-8)19-10-7-12(16-5-6-17-12)4-3-9(10)13-2/h9-10,13H,3-7H2,1-2H3
InChIKeyMMCDJZBMZUWMBJ-UHFFFAOYSA-N
XLogP1.82
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 64648311) is N-methyl-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-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine is CNC1CCC2(CC1Sc1nnc(C)s1)OCCO2.
What is the InChIKey of N-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is MMCDJZBMZUWMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-8-14-15-11(18-8)19-10-7-12(16-5-6-17-12)4-3-9(10)13-2/h9-10,13H,3-7H2,1-2H3.
What are the key properties of N-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine?
N-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 301.44 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64648311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).