5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole

C13H19ClN6S — CID 95287082

IUPAC5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole
SMILESC[C@H]1CN(Cc2nnsc2Cl)CCN1Cc1nccn1C
InChIInChI=1S/C13H19ClN6S/c1-10-7-19(8-11-13(14)21-17-16-11)5-6-20(10)9-12-15-3-4-18(12)2/h3-4,10H,5-9H2,1-2H3/t10-/m0/s1
InChIKeyMDXQJOIJKAJLOD-JTQLQIEISA-N
MW326.86 g/mol
LogP1.63
Rot. Bonds4

About 5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole

5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole (PubChem CID 95287082) has the molecular formula C13H19ClN6S and a molecular weight of 326.86 g/mol. Its IUPAC name is 5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole
PubChem CID95287082
Molecular FormulaC13H19ClN6S
Molecular Weight326.86 g/mol
Exact Mass326.11
IUPAC Name5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole
SMILESC[C@H]1CN(Cc2nnsc2Cl)CCN1Cc1nccn1C
InChIInChI=1S/C13H19ClN6S/c1-10-7-19(8-11-13(14)21-17-16-11)5-6-20(10)9-12-15-3-4-18(12)2/h3-4,10H,5-9H2,1-2H3/t10-/m0/s1
InChIKeyMDXQJOIJKAJLOD-JTQLQIEISA-N
XLogP1.63
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.86
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole (CID 95287082) is 5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole is C[C@H]1CN(Cc2nnsc2Cl)CCN1Cc1nccn1C.
What is the InChIKey of 5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole?
The InChIKey is MDXQJOIJKAJLOD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClN6S/c1-10-7-19(8-11-13(14)21-17-16-11)5-6-20(10)9-12-15-3-4-18(12)2/h3-4,10H,5-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole?
5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole has a molecular weight of 326.86 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiadiazole is sourced from PubChem (CID 95287082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).