[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate

C21H24N6O3S — CID 90791213

IUPAC[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESCC(C)c1[nH]c(=S)n(-c2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cn2)c1O
InChIInChI=1S/C21H24N6O3S/c1-14(2)18-19(28)27(20(31)24-18)17-7-6-15(13-23-17)30-21(29)26-11-9-25(10-12-26)16-5-3-4-8-22-16/h3-8,13-14,28H,9-12H2,1-2H3,(H,24,31)
InChIKeyRGNHUHYQZLZNDV-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.47
Rot. Bonds4

About [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate

[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 90791213) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate
PubChem CID90791213
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESCC(C)c1[nH]c(=S)n(-c2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cn2)c1O
InChIInChI=1S/C21H24N6O3S/c1-14(2)18-19(28)27(20(31)24-18)17-7-6-15(13-23-17)30-21(29)26-11-9-25(10-12-26)16-5-3-4-8-22-16/h3-8,13-14,28H,9-12H2,1-2H3,(H,24,31)
InChIKeyRGNHUHYQZLZNDV-UHFFFAOYSA-N
XLogP3.47
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 91383798
4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 91475115
2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 11362484
[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate
CID 11306046
2,4-dioxo-6-propan-2-yl-3-pyridin-2-yl-1H-pyrimidine-5-carboxylic acid
CID 154634602
(2S)-2-(4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 7354583
N-[1-(4-hydroxyphenoxy)ethyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108871232
[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 141006182
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 51143811
[4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
CID 11429659
2-hydroxyethyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 79346353
methyl 4-(5-propan-2-yl-2-pyridinyl)piperazine-1-carboxylate
CID 165380767

Frequently Asked Questions

What is the IUPAC name of [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The IUPAC name of [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate (CID 90791213) is [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate is CC(C)c1[nH]c(=S)n(-c2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cn2)c1O.
What is the InChIKey of [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The InChIKey is RGNHUHYQZLZNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-14(2)18-19(28)27(20(31)24-18)17-7-6-15(13-23-17)30-21(29)26-11-9-25(10-12-26)16-5-3-4-8-22-16/h3-8,13-14,28H,9-12H2,1-2H3,(H,24,31).
What are the key properties of [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 440.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 90791213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).