S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate

C36H35F3N4O2S — CID 174319790

IUPACS-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate
SMILESCc1ccc(CN2C(=O)c3ccccc3C(SC(=O)Nc3cccc(N4CCN(C)CC4)c3)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H35F3N4O2S/c1-24-10-12-25(13-11-24)23-43-32(26-14-16-27(17-15-26)36(37,38)39)33(30-8-3-4-9-31(30)34(43)44)46-35(45)40-28-6-5-7-29(22-28)42-20-18-41(2)19-21-42/h3-17,22,32-33H,18-21,23H2,1-2H3,(H,40,45)/t32-,33?/m0/s1
InChIKeyYAHBTIYQGFIUSB-JEFWXSHNSA-N
MW644.76 g/mol
LogP8.17
Rot. Bonds6

About S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate

S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate (PubChem CID 174319790) has the molecular formula C36H35F3N4O2S and a molecular weight of 644.76 g/mol. Its IUPAC name is S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate.

Molecular Properties

Compound NameS-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate
PubChem CID174319790
Molecular FormulaC36H35F3N4O2S
Molecular Weight644.76 g/mol
Exact Mass644.24
IUPAC NameS-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate
SMILESCc1ccc(CN2C(=O)c3ccccc3C(SC(=O)Nc3cccc(N4CCN(C)CC4)c3)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H35F3N4O2S/c1-24-10-12-25(13-11-24)23-43-32(26-14-16-27(17-15-26)36(37,38)39)33(30-8-3-4-9-31(30)34(43)44)46-35(45)40-28-6-5-7-29(22-28)42-20-18-41(2)19-21-42/h3-17,22,32-33H,18-21,23H2,1-2H3,(H,40,45)/t32-,33?/m0/s1
InChIKeyYAHBTIYQGFIUSB-JEFWXSHNSA-N
XLogP8.17
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-2-[(4-methylphenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 171473004
(3R,4R)-7-methoxy-2-[(4-methylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 171473009
(3R,4R)-2-[(1-methylpiperidin-4-yl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 166057897
N-[3-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]phenyl]pyridine-4-carboxamide
CID 42433832
4-(3-acetamidophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107155
2-benzyl-N-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 44552144
2-[1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3979381
2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 41380914
(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92655794
(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92686566
5-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109186547
2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 68772312

Frequently Asked Questions

What is the IUPAC name of S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate?
The IUPAC name of S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate (CID 174319790) is S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate.
What is the SMILES notation for S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate?
The canonical SMILES for S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate is Cc1ccc(CN2C(=O)c3ccccc3C(SC(=O)Nc3cccc(N4CCN(C)CC4)c3)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate?
The InChIKey is YAHBTIYQGFIUSB-JEFWXSHNSA-N. The full InChI is InChI=1S/C36H35F3N4O2S/c1-24-10-12-25(13-11-24)23-43-32(26-14-16-27(17-15-26)36(37,38)39)33(30-8-3-4-9-31(30)34(43)44)46-35(45)40-28-6-5-7-29(22-28)42-20-18-41(2)19-21-42/h3-17,22,32-33H,18-21,23H2,1-2H3,(H,40,45)/t32-,33?/m0/s1.
What are the key properties of S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate?
S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate has a molecular weight of 644.76 g/mol, XLogP of 8.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(3S)-2-[(4-methylphenyl)methyl]-1-oxo-3-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-4-yl]] N-[3-(4-methylpiperazin-1-yl)phenyl]carbamothioate is sourced from PubChem (CID 174319790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).