4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one

C15H19N4OS+ — CID 8592081

IUPAC4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one
SMILESCc1ccc(Nc2nc(C[NH+]3CCNC(=O)C3)cs2)cc1
InChIInChI=1S/C15H18N4OS/c1-11-2-4-12(5-3-11)17-15-18-13(10-21-15)8-19-7-6-16-14(20)9-19/h2-5,10H,6-9H2,1H3,(H,16,20)(H,17,18)/p+1
InChIKeyAWSNBEUIHHSSKI-UHFFFAOYSA-O
MW303.41 g/mol
LogP0.71
Rot. Bonds4

About 4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one

4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one (PubChem CID 8592081) has the molecular formula C15H19N4OS+ and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one.

Molecular Properties

Compound Name4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one
PubChem CID8592081
Molecular FormulaC15H19N4OS+
Molecular Weight303.41 g/mol
Exact Mass303.13
IUPAC Name4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one
SMILESCc1ccc(Nc2nc(C[NH+]3CCNC(=O)C3)cs2)cc1
InChIInChI=1S/C15H18N4OS/c1-11-2-4-12(5-3-11)17-15-18-13(10-21-15)8-19-7-6-16-14(20)9-19/h2-5,10H,6-9H2,1H3,(H,16,20)(H,17,18)/p+1
InChIKeyAWSNBEUIHHSSKI-UHFFFAOYSA-O
XLogP0.71
TPSA58.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one?
The IUPAC name of 4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one (CID 8592081) is 4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one.
What is the SMILES notation for 4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one?
The canonical SMILES for 4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one is Cc1ccc(Nc2nc(C[NH+]3CCNC(=O)C3)cs2)cc1.
What is the InChIKey of 4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one?
The InChIKey is AWSNBEUIHHSSKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N4OS/c1-11-2-4-12(5-3-11)17-15-18-13(10-21-15)8-19-7-6-16-14(20)9-19/h2-5,10H,6-9H2,1H3,(H,16,20)(H,17,18)/p+1.
What are the key properties of 4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one?
4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one has a molecular weight of 303.41 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-2-one is sourced from PubChem (CID 8592081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).