(2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride

C24H35BrCl3N5OS — CID 162313175

IUPAC(2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride
SMILESCl.Cl.Cl.N[C@H](C(=O)N1CCSC1)C1CCC(N2CCN(c3ncc(Br)c4ccccc34)CC2)CC1
InChIInChI=1S/C24H32BrN5OS.3ClH/c25-21-15-27-23(20-4-2-1-3-19(20)21)29-11-9-28(10-12-29)18-7-5-17(6-8-18)22(26)24(31)30-13-14-32-16-30;;;/h1-4,15,17-18,22H,5-14,16,26H2;3*1H/t17?,18?,22-;;;/m0.../s1
InChIKeyPZGPFSHKSCKMOT-YGHDUJGDSA-N
MW627.91 g/mol
LogP4.80
Rot. Bonds4

About (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride

(2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride (PubChem CID 162313175) has the molecular formula C24H35BrCl3N5OS and a molecular weight of 627.91 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride
PubChem CID162313175
Molecular FormulaC24H35BrCl3N5OS
Molecular Weight627.91 g/mol
Exact Mass625.08
IUPAC Name(2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride
SMILESCl.Cl.Cl.N[C@H](C(=O)N1CCSC1)C1CCC(N2CCN(c3ncc(Br)c4ccccc34)CC2)CC1
InChIInChI=1S/C24H32BrN5OS.3ClH/c25-21-15-27-23(20-4-2-1-3-19(20)21)29-11-9-28(10-12-29)18-7-5-17(6-8-18)22(26)24(31)30-13-14-32-16-30;;;/h1-4,15,17-18,22H,5-14,16,26H2;3*1H/t17?,18?,22-;;;/m0.../s1
InChIKeyPZGPFSHKSCKMOT-YGHDUJGDSA-N
XLogP4.80
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.91
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride with MolForge

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Related Compounds

[(2S,4S)-4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507386
2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride
CID 23139585
2-amino-2-cyclohexyl-1-(1,3-thiazolidin-3-yl)ethanone
CID 75031187
naphthalen-1-ylmethyl N-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]cyclohexyl]carbamate
CID 10296143
N-[4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]cyclohexyl]-4-phenylbenzamide
CID 10180664
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-2-(4-pyrrolidin-1-ylcyclohexyl)ethanone
CID 170902557
4-[1-amino-2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]-N-(2-phenylphenyl)piperidine-1-carboxamide
CID 10224216
2-amino-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797541
2-amino-2-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]-1-(1,3-thiazolidin-3-yl)ethanone
CID 10273072
2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 68762031
(2S)-2-amino-2-cyclohexyl-1-(1,3-thiazinan-3-yl)ethanone
CID 142261867
2-amino-3-(4-anilinocyclohexyl)-1-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride
CID 23139598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?
The IUPAC name of (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride (CID 162313175) is (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?
The canonical SMILES for (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride is Cl.Cl.Cl.N[C@H](C(=O)N1CCSC1)C1CCC(N2CCN(c3ncc(Br)c4ccccc34)CC2)CC1.
What is the InChIKey of (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?
The InChIKey is PZGPFSHKSCKMOT-YGHDUJGDSA-N. The full InChI is InChI=1S/C24H32BrN5OS.3ClH/c25-21-15-27-23(20-4-2-1-3-19(20)21)29-11-9-28(10-12-29)18-7-5-17(6-8-18)22(26)24(31)30-13-14-32-16-30;;;/h1-4,15,17-18,22H,5-14,16,26H2;3*1H/t17?,18?,22-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride?
(2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride has a molecular weight of 627.91 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-[4-(4-bromoisoquinolin-1-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride is sourced from PubChem (CID 162313175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).