5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole

C16H25N7O2S2 — CID 123280517

IUPAC5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole
SMILESCN1CCN(c2ncc(S(=O)(=O)N3CCN(Cc4cnc[nH]4)CC3)s2)CC1
InChIInChI=1S/C16H25N7O2S2/c1-20-2-6-22(7-3-20)16-18-11-15(26-16)27(24,25)23-8-4-21(5-9-23)12-14-10-17-13-19-14/h10-11,13H,2-9,12H2,1H3,(H,17,19)
InChIKeySPXMLJCIVSEMGG-UHFFFAOYSA-N
MW411.56 g/mol
LogP0.12
Rot. Bonds5

About 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole

5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole (PubChem CID 123280517) has the molecular formula C16H25N7O2S2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole
PubChem CID123280517
Molecular FormulaC16H25N7O2S2
Molecular Weight411.56 g/mol
Exact Mass411.15
IUPAC Name5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole
SMILESCN1CCN(c2ncc(S(=O)(=O)N3CCN(Cc4cnc[nH]4)CC3)s2)CC1
InChIInChI=1S/C16H25N7O2S2/c1-20-2-6-22(7-3-20)16-18-11-15(26-16)27(24,25)23-8-4-21(5-9-23)12-14-10-17-13-19-14/h10-11,13H,2-9,12H2,1H3,(H,17,19)
InChIKeySPXMLJCIVSEMGG-UHFFFAOYSA-N
XLogP0.12
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The IUPAC name of 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole (CID 123280517) is 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole.
What is the SMILES notation for 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The canonical SMILES for 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole is CN1CCN(c2ncc(S(=O)(=O)N3CCN(Cc4cnc[nH]4)CC3)s2)CC1.
What is the InChIKey of 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
The InChIKey is SPXMLJCIVSEMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2S2/c1-20-2-6-22(7-3-20)16-18-11-15(26-16)27(24,25)23-8-4-21(5-9-23)12-14-10-17-13-19-14/h10-11,13H,2-9,12H2,1H3,(H,17,19).
What are the key properties of 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole?
5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole has a molecular weight of 411.56 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole is sourced from PubChem (CID 123280517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).