2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid

C14H24N4O2S — CID 83018810

IUPAC2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCN1CCN(n2c(C(C)(C)C)cnc2SCC(=O)O)CC1
InChIInChI=1S/C14H24N4O2S/c1-14(2,3)11-9-15-13(21-10-12(19)20)18(11)17-7-5-16(4)6-8-17/h9H,5-8,10H2,1-4H3,(H,19,20)
InChIKeyMHIPIBGXWDRMGW-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.24
Rot. Bonds4

About 2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid

2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 83018810) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID83018810
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCN1CCN(n2c(C(C)(C)C)cnc2SCC(=O)O)CC1
InChIInChI=1S/C14H24N4O2S/c1-14(2,3)11-9-15-13(21-10-12(19)20)18(11)17-7-5-16(4)6-8-17/h9H,5-8,10H2,1-4H3,(H,19,20)
InChIKeyMHIPIBGXWDRMGW-UHFFFAOYSA-N
XLogP1.24
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid (CID 83018810) is 2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid is CN1CCN(n2c(C(C)(C)C)cnc2SCC(=O)O)CC1.
What is the InChIKey of 2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is MHIPIBGXWDRMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-14(2,3)11-9-15-13(21-10-12(19)20)18(11)17-7-5-16(4)6-8-17/h9H,5-8,10H2,1-4H3,(H,19,20).
What are the key properties of 2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 312.44 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 83018810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).