N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide

C22H30N4OS — CID 108783044

IUPACN-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide
SMILESCOc1cccc2c(C)cc(N3CCN(C(=S)NC4CCCCC4)CC3)nc12
InChIInChI=1S/C22H30N4OS/c1-16-15-20(24-21-18(16)9-6-10-19(21)27-2)25-11-13-26(14-12-25)22(28)23-17-7-4-3-5-8-17/h6,9-10,15,17H,3-5,7-8,11-14H2,1-2H3,(H,23,28)
InChIKeyKIYYAZGQGSPYFT-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.88
Rot. Bonds3

About N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide

N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide (PubChem CID 108783044) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide
PubChem CID108783044
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide
SMILESCOc1cccc2c(C)cc(N3CCN(C(=S)NC4CCCCC4)CC3)nc12
InChIInChI=1S/C22H30N4OS/c1-16-15-20(24-21-18(16)9-6-10-19(21)27-2)25-11-13-26(14-12-25)22(28)23-17-7-4-3-5-8-17/h6,9-10,15,17H,3-5,7-8,11-14H2,1-2H3,(H,23,28)
InChIKeyKIYYAZGQGSPYFT-UHFFFAOYSA-N
XLogP3.88
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide
CID 108781210
8-methoxy-4-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinoline
CID 6456448
8-methoxy-4-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline
CID 23931520
(4-chlorophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764370
3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927
2-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-4-methylquinoline
CID 1365048
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
(2-iodophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764373
8-methoxy-4-methyl-2-piperazin-1-ylquinoline;oxalic acid
CID 75464988
(2S,6S)-4-(8-methoxy-4-methylquinolin-2-yl)-2,6-dimethylmorpholine
CID 27271146
(2R,6R)-4-(8-methoxy-4-methylquinolin-2-yl)-2,6-dimethylmorpholine
CID 27271148
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108754711

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide (CID 108783044) is N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide is COc1cccc2c(C)cc(N3CCN(C(=S)NC4CCCCC4)CC3)nc12.
What is the InChIKey of N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide?
The InChIKey is KIYYAZGQGSPYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-16-15-20(24-21-18(16)9-6-10-19(21)27-2)25-11-13-26(14-12-25)22(28)23-17-7-4-3-5-8-17/h6,9-10,15,17H,3-5,7-8,11-14H2,1-2H3,(H,23,28).
What are the key properties of N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide?
N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide has a molecular weight of 398.58 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 108783044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).