methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate

C23H26N6O2S — CID 59690270

IUPACmethyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=S)Nc3cccc4ncccc34)C(C(C)C)C2)cn1
InChIInChI=1S/C23H26N6O2S/c1-15(2)20-14-28(21-13-25-19(12-26-21)22(30)31-3)10-11-29(20)23(32)27-18-8-4-7-17-16(18)6-5-9-24-17/h4-9,12-13,15,20H,10-11,14H2,1-3H3,(H,27,32)
InChIKeyJBPXBUSJKXYGHB-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.36
Rot. Bonds4

About methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59690270) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59690270
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Namemethyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=S)Nc3cccc4ncccc34)C(C(C)C)C2)cn1
InChIInChI=1S/C23H26N6O2S/c1-15(2)20-14-28(21-13-25-19(12-26-21)22(30)31-3)10-11-29(20)23(32)27-18-8-4-7-17-16(18)6-5-9-24-17/h4-9,12-13,15,20H,10-11,14H2,1-3H3,(H,27,32)
InChIKeyJBPXBUSJKXYGHB-UHFFFAOYSA-N
XLogP3.36
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690539
2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 86619343
4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 87745177
2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59689697
4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690043
2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)
CID 158275832
acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 158410224
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690179
methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate
CID 69231823
methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate
CID 59689432
N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
CID 143604518
5-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 59689651

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate (CID 59690270) is methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(C(=S)Nc3cccc4ncccc34)C(C(C)C)C2)cn1.
What is the InChIKey of methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is JBPXBUSJKXYGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-15(2)20-14-28(21-13-25-19(12-26-21)22(30)31-3)10-11-29(20)23(32)27-18-8-4-7-17-16(18)6-5-9-24-17/h4-9,12-13,15,20H,10-11,14H2,1-3H3,(H,27,32).
What are the key properties of methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 450.57 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59690270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).