[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate

C20H25FN6O2S — CID 11419069

IUPAC[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=S)Nc1ccc(OC(=O)N2CCN(c3ccc(F)cn3)CC2)nc1
InChIInChI=1S/C20H25FN6O2S/c1-20(2,3)25-18(30)24-15-5-7-17(23-13-15)29-19(28)27-10-8-26(9-11-27)16-6-4-14(21)12-22-16/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,30)
InChIKeyUROAJNLRQVFUGJ-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.02
Rot. Bonds3

About [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate

[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 11419069) has the molecular formula C20H25FN6O2S and a molecular weight of 432.53 g/mol. Its IUPAC name is [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID11419069
Molecular FormulaC20H25FN6O2S
Molecular Weight432.53 g/mol
Exact Mass432.17
IUPAC Name[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=S)Nc1ccc(OC(=O)N2CCN(c3ccc(F)cn3)CC2)nc1
InChIInChI=1S/C20H25FN6O2S/c1-20(2,3)25-18(30)24-15-5-7-17(23-13-15)29-19(28)27-10-8-26(9-11-27)16-6-4-14(21)12-22-16/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,30)
InChIKeyUROAJNLRQVFUGJ-UHFFFAOYSA-N
XLogP3.02
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 42856893
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
4-(5-fluoro-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 139547744
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321
[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 150291106
ethyl 4-[5-(3-methylbutanoylamino)-2-pyridinyl]piperazine-1-carboxylate
CID 113014216
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 46157099
1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea
CID 94591482
4-(5-fluoro-2-pyridinyl)-N-(5-hydroxypyrimidin-2-yl)piperazine-1-carboxamide
CID 142622772
tert-butyl 4-[5-[(2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
CID 69454140
[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 11353251
N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 11530247

Frequently Asked Questions

What is the IUPAC name of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate (CID 11419069) is [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate is CC(C)(C)NC(=S)Nc1ccc(OC(=O)N2CCN(c3ccc(F)cn3)CC2)nc1.
What is the InChIKey of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is UROAJNLRQVFUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2S/c1-20(2,3)25-18(30)24-15-5-7-17(23-13-15)29-19(28)27-10-8-26(9-11-27)16-6-4-14(21)12-22-16/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,30).
What are the key properties of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 432.53 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 11419069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).