4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide

C27H28N6S — CID 59690539

IUPAC4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)C1CN(c2cnc(-c3ccccc3)cn2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C27H28N6S/c1-19(2)25-18-32(26-17-29-24(16-30-26)20-8-4-3-5-9-20)14-15-33(25)27(34)31-23-12-6-11-22-21(23)10-7-13-28-22/h3-13,16-17,19,25H,14-15,18H2,1-2H3,(H,31,34)
InChIKeyGAEDXOYXUBFJNC-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.24
Rot. Bonds4

About 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide

4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide (PubChem CID 59690539) has the molecular formula C27H28N6S and a molecular weight of 468.63 g/mol. Its IUPAC name is 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
PubChem CID59690539
Molecular FormulaC27H28N6S
Molecular Weight468.63 g/mol
Exact Mass468.21
IUPAC Name4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)C1CN(c2cnc(-c3ccccc3)cn2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C27H28N6S/c1-19(2)25-18-32(26-17-29-24(16-30-26)20-8-4-3-5-9-20)14-15-33(25)27(34)31-23-12-6-11-22-21(23)10-7-13-28-22/h3-13,16-17,19,25H,14-15,18H2,1-2H3,(H,31,34)
InChIKeyGAEDXOYXUBFJNC-UHFFFAOYSA-N
XLogP5.24
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 59690270
2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59689697
2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 86619343
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
4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 87745177
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690179
acetic acid;4-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 158410224
N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
CID 143604518
methyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbothioyl]amino]-2-methylbenzoate
CID 59689432
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 143604545
N-cyano-4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690135

Frequently Asked Questions

What is the IUPAC name of 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide (CID 59690539) is 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide is CC(C)C1CN(c2cnc(-c3ccccc3)cn2)CCN1C(=S)Nc1cccc2ncccc12.
What is the InChIKey of 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
The InChIKey is GAEDXOYXUBFJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6S/c1-19(2)25-18-32(26-17-29-24(16-30-26)20-8-4-3-5-9-20)14-15-33(25)27(34)31-23-12-6-11-22-21(23)10-7-13-28-22/h3-13,16-17,19,25H,14-15,18H2,1-2H3,(H,31,34).
What are the key properties of 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide?
4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide has a molecular weight of 468.63 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 59690539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).