ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate

C21H28N4O4S — CID 18589604

IUPACethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ncc(CO)n2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C21H28N4O4S/c1-3-29-21(28)24-10-8-23(9-11-24)19(27)15-30-20-22-12-18(14-26)25(20)13-17-6-4-16(2)5-7-17/h4-7,12,26H,3,8-11,13-15H2,1-2H3
InChIKeyJKEHLUUIYKHJON-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.12
Rot. Bonds7

About ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 18589604) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID18589604
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nameethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ncc(CO)n2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C21H28N4O4S/c1-3-29-21(28)24-10-8-23(9-11-24)19(27)15-30-20-22-12-18(14-26)25(20)13-17-6-4-16(2)5-7-17/h4-7,12,26H,3,8-11,13-15H2,1-2H3
InChIKeyJKEHLUUIYKHJON-UHFFFAOYSA-N
XLogP2.12
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate (CID 18589604) is ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2ncc(CO)n2Cc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is JKEHLUUIYKHJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-3-29-21(28)24-10-8-23(9-11-24)19(27)15-30-20-22-12-18(14-26)25(20)13-17-6-4-16(2)5-7-17/h4-7,12,26H,3,8-11,13-15H2,1-2H3.
What are the key properties of ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 18589604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).