1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine

C20H28N8S2 — CID 143460536

IUPAC1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine
SMILESC=N/C=C\n1ccnc1CNc1cc(C2CCN(SC)C2)ns1.Cc1cnn(C)c1
InChIInChI=1S/C15H20N6S2.C5H8N2/c1-16-4-7-20-8-5-17-14(20)10-18-15-9-13(19-23-15)12-3-6-21(11-12)22-2;1-5-3-6-7(2)4-5/h4-5,7-9,12,18H,1,3,6,10-11H2,2H3;3-4H,1-2H3/b7-4-;
InChIKeyWLTOUXYFLCZGCN-ZULQGGHCSA-N
MW444.63 g/mol
LogP3.88
Rot. Bonds7

About 1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine

1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine (PubChem CID 143460536) has the molecular formula C20H28N8S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine.

Molecular Properties

Compound Name1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine
PubChem CID143460536
Molecular FormulaC20H28N8S2
Molecular Weight444.63 g/mol
Exact Mass444.19
IUPAC Name1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine
SMILESC=N/C=C\n1ccnc1CNc1cc(C2CCN(SC)C2)ns1.Cc1cnn(C)c1
InChIInChI=1S/C15H20N6S2.C5H8N2/c1-16-4-7-20-8-5-17-14(20)10-18-15-9-13(19-23-15)12-3-6-21(11-12)22-2;1-5-3-6-7(2)4-5/h4-5,7-9,12,18H,1,3,6,10-11H2,2H3;3-4H,1-2H3/b7-4-;
InChIKeyWLTOUXYFLCZGCN-ZULQGGHCSA-N
XLogP3.88
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-propan-2-yl-1,2-thiazol-5-amine
CID 11566279
N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-piperidin-4-yl-1,2-thiazol-5-amine
CID 11632327
N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(1-methylsulfonylpiperidin-4-yl)-1,2-thiazol-5-amine
CID 56679965
3-[1-(4-fluorophenyl)sulfanylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
CID 143460535
3-cyclopropyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
CID 11631425
N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-piperidin-3-yl-1,2-thiazol-5-amine
CID 11668032
3-(1-methylpiperidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
CID 57803169
N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-pyrrolidin-3-yl-1,2-thiazol-5-amine
CID 57803206
3-(2-methylpropyl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
CID 58873815
N-[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]-3-propan-2-yl-1,2-thiazol-5-amine
CID 58873817
N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(1-propan-2-ylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-amine
CID 58873820
3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
CID 58873912

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine?
The IUPAC name of 1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine (CID 143460536) is 1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine.
What is the SMILES notation for 1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine?
The canonical SMILES for 1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine is C=N/C=C\n1ccnc1CNc1cc(C2CCN(SC)C2)ns1.Cc1cnn(C)c1.
What is the InChIKey of 1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine?
The InChIKey is WLTOUXYFLCZGCN-ZULQGGHCSA-N. The full InChI is InChI=1S/C15H20N6S2.C5H8N2/c1-16-4-7-20-8-5-17-14(20)10-18-15-9-13(19-23-15)12-3-6-21(11-12)22-2;1-5-3-6-7(2)4-5/h4-5,7-9,12,18H,1,3,6,10-11H2,2H3;3-4H,1-2H3/b7-4-;.
What are the key properties of 1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine?
1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine has a molecular weight of 444.63 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpyrazole;N-[[1-[(Z)-2-(methylideneamino)ethenyl]imidazol-2-yl]methyl]-3-(1-methylsulfanylpyrrolidin-3-yl)-1,2-thiazol-5-amine is sourced from PubChem (CID 143460536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).