5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine

C28H37ClN8S2 — CID 158059998

IUPAC5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine
SMILESC1CNCCN1.Cc1ccccc1Cc1nsc(Cl)n1.Cc1ccccc1Cc1nsc(N2CCNCC2)n1
InChIInChI=1S/C14H18N4S.C10H9ClN2S.C4H10N2/c1-11-4-2-3-5-12(11)10-13-16-14(19-17-13)18-8-6-15-7-9-18;1-7-4-2-3-5-8(7)6-9-12-10(11)14-13-9;1-2-6-4-3-5-1/h2-5,15H,6-10H2,1H3;2-5H,6H2,1H3;5-6H,1-4H2
InChIKeyFKNGCKISXVETPV-UHFFFAOYSA-N
MW585.25 g/mol
LogP4.12
Rot. Bonds5

About 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine

5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine (PubChem CID 158059998) has the molecular formula C28H37ClN8S2 and a molecular weight of 585.25 g/mol. Its IUPAC name is 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine.

Molecular Properties

Compound Name5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine
PubChem CID158059998
Molecular FormulaC28H37ClN8S2
Molecular Weight585.25 g/mol
Exact Mass584.23
IUPAC Name5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine
SMILESC1CNCCN1.Cc1ccccc1Cc1nsc(Cl)n1.Cc1ccccc1Cc1nsc(N2CCNCC2)n1
InChIInChI=1S/C14H18N4S.C10H9ClN2S.C4H10N2/c1-11-4-2-3-5-12(11)10-13-16-14(19-17-13)18-8-6-15-7-9-18;1-7-4-2-3-5-8(7)6-9-12-10(11)14-13-9;1-2-6-4-3-5-1/h2-5,15H,6-10H2,1H3;2-5H,6H2,1H3;5-6H,1-4H2
InChIKeyFKNGCKISXVETPV-UHFFFAOYSA-N
XLogP4.12
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.25
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine?
The IUPAC name of 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine (CID 158059998) is 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine.
What is the SMILES notation for 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine?
The canonical SMILES for 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine is C1CNCCN1.Cc1ccccc1Cc1nsc(Cl)n1.Cc1ccccc1Cc1nsc(N2CCNCC2)n1.
What is the InChIKey of 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine?
The InChIKey is FKNGCKISXVETPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S.C10H9ClN2S.C4H10N2/c1-11-4-2-3-5-12(11)10-13-16-14(19-17-13)18-8-6-15-7-9-18;1-7-4-2-3-5-8(7)6-9-12-10(11)14-13-9;1-2-6-4-3-5-1/h2-5,15H,6-10H2,1H3;2-5H,6H2,1H3;5-6H,1-4H2.
What are the key properties of 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine?
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine has a molecular weight of 585.25 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine is sourced from PubChem (CID 158059998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).