N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine

C12H19N5OS3 — CID 115383862

IUPACN-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1Sc1nnc(SC)s1
InChIInChI=1S/C12H19N5OS3/c1-8-9(7-13-5-6-18-3)10(17(2)16-8)20-12-15-14-11(19-4)21-12/h13H,5-7H2,1-4H3
InChIKeyUQNOYLRILFCMBU-UHFFFAOYSA-N
MW345.52 g/mol
LogP2.19
Rot. Bonds8

About N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 115383862) has the molecular formula C12H19N5OS3 and a molecular weight of 345.52 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID115383862
Molecular FormulaC12H19N5OS3
Molecular Weight345.52 g/mol
Exact Mass345.08
IUPAC NameN-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1Sc1nnc(SC)s1
InChIInChI=1S/C12H19N5OS3/c1-8-9(7-13-5-6-18-3)10(17(2)16-8)20-12-15-14-11(19-4)21-12/h13H,5-7H2,1-4H3
InChIKeyUQNOYLRILFCMBU-UHFFFAOYSA-N
XLogP2.19
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63856362
N-[(1,3-dimethyl-5-pyrimidin-2-ylsulfanylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 63807050
2-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115600579
1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-amine
CID 115382767
N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63812715
N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63806969
N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63804911
N-[(1,3-dimethyl-5-pyridin-2-ylsulfanylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 63804934
3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
CID 66137994
1-[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]butan-2-amine
CID 115384014
N-[[1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 63808216
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxypropan-1-amine
CID 122165875

Frequently Asked Questions

What is the IUPAC name of N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 115383862) is N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(C)c1Sc1nnc(SC)s1.
What is the InChIKey of N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is UQNOYLRILFCMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS3/c1-8-9(7-13-5-6-18-3)10(17(2)16-8)20-12-15-14-11(19-4)21-12/h13H,5-7H2,1-4H3.
What are the key properties of N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 345.52 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 115383862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).