N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide

C24H28ClN5OS — CID 143604518

IUPACN-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)NC2=CCC(Cl)C=C2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C24H28ClN5OS/c1-16(2)22-15-29(23(31)27-18-10-8-17(25)9-11-18)13-14-30(22)24(32)28-21-7-3-6-20-19(21)5-4-12-26-20/h3-8,10-12,16-17,22H,9,13-15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyNNRLLLAZWZCJBT-UHFFFAOYSA-N
MW470.04 g/mol
LogP4.73
Rot. Bonds3

About N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide

N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide (PubChem CID 143604518) has the molecular formula C24H28ClN5OS and a molecular weight of 470.04 g/mol. Its IUPAC name is N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
PubChem CID143604518
Molecular FormulaC24H28ClN5OS
Molecular Weight470.04 g/mol
Exact Mass469.17
IUPAC NameN-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)NC2=CCC(Cl)C=C2)CCN1C(=S)Nc1cccc2ncccc12
InChIInChI=1S/C24H28ClN5OS/c1-16(2)22-15-29(23(31)27-18-10-8-17(25)9-11-18)13-14-30(22)24(32)28-21-7-3-6-20-19(21)5-4-12-26-20/h3-8,10-12,16-17,22H,9,13-15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyNNRLLLAZWZCJBT-UHFFFAOYSA-N
XLogP4.73
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 87745177
4-(6-amino-2-chloropyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690043
2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 86619343
4-(5-phenylpyrazin-2-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690539
2-propan-2-yl-4-(6-pyridin-4-ylpyridazin-3-yl)-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59689697
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 59690179
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
(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689576
N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
CID 59689952
N-[(2S)-1-oxo-1-(quinolin-5-ylamino)propan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71691849

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide (CID 143604518) is N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide is CC(C)C1CN(C(=O)NC2=CCC(Cl)C=C2)CCN1C(=S)Nc1cccc2ncccc12.
What is the InChIKey of N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide?
The InChIKey is NNRLLLAZWZCJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5OS/c1-16(2)22-15-29(23(31)27-18-10-8-17(25)9-11-18)13-14-30(22)24(32)28-21-7-3-6-20-19(21)5-4-12-26-20/h3-8,10-12,16-17,22H,9,13-15H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide?
N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide has a molecular weight of 470.04 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorocyclohexa-1,5-dien-1-yl)-3-propan-2-yl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide is sourced from PubChem (CID 143604518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).