N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide

C25H32N4OS — CID 41286909

IUPACN-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide
SMILESC[C@H]1CC(C)(C)N(C(=O)CNC(=S)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H32N4OS/c1-19-17-25(2,3)29(22-12-8-7-11-21(19)22)23(30)18-26-24(31)28-15-13-27(14-16-28)20-9-5-4-6-10-20/h4-12,19H,13-18H2,1-3H3,(H,26,31)/t19-/m0/s1
InChIKeyRULNRCBBCNDLIQ-IBGZPJMESA-N
MW436.63 g/mol
LogP4.00
Rot. Bonds3

About N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide

N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide (PubChem CID 41286909) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide
PubChem CID41286909
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC NameN-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide
SMILESC[C@H]1CC(C)(C)N(C(=O)CNC(=S)N2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H32N4OS/c1-19-17-25(2,3)29(22-12-8-7-11-21(19)22)23(30)18-26-24(31)28-15-13-27(14-16-28)20-9-5-4-6-10-20/h4-12,19H,13-18H2,1-3H3,(H,26,31)/t19-/m0/s1
InChIKeyRULNRCBBCNDLIQ-IBGZPJMESA-N
XLogP4.00
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one
CID 132649789
(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one
CID 2384854
1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 154834109
2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetate
CID 20695985
1,1-dimethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 110371190
2-(cyclohexen-1-yl)ethyl-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]azanium
CID 7406325
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pentanamide
CID 51097137
2-(2,6-diethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002140
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
(2-fluorophenyl)-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)methanone
CID 3102163
N,N-dimethyl-4-[(4R)-2,2,4-trimethyl-3,4-dihydroquinoline-1-carbonyl]piperidine-1-carboxamide
CID 97260502
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide (CID 41286909) is N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide is C[C@H]1CC(C)(C)N(C(=O)CNC(=S)N2CCN(c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide?
The InChIKey is RULNRCBBCNDLIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N4OS/c1-19-17-25(2,3)29(22-12-8-7-11-21(19)22)23(30)18-26-24(31)28-15-13-27(14-16-28)20-9-5-4-6-10-20/h4-12,19H,13-18H2,1-3H3,(H,26,31)/t19-/m0/s1.
What are the key properties of N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide?
N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide has a molecular weight of 436.63 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 41286909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).