(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride

C18H27Cl3N4OS — CID 119399480

IUPAC(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride
SMILESCc1nc(CN2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cs1.Cl.Cl.Cl
InChIInChI=1S/C18H24N4OS.3ClH/c1-14-20-16(13-24-14)12-21-7-9-22(10-8-21)18(23)17(19)11-15-5-3-2-4-6-15;;;/h2-6,13,17H,7-12,19H2,1H3;3*1H/t17-;;;/m0.../s1
InChIKeyPPHBKACNKNQRGA-FCQHKQNSSA-N
MW453.87 g/mol
LogP2.93
Rot. Bonds5

About (2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride

(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride (PubChem CID 119399480) has the molecular formula C18H27Cl3N4OS and a molecular weight of 453.87 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride
PubChem CID119399480
Molecular FormulaC18H27Cl3N4OS
Molecular Weight453.87 g/mol
Exact Mass452.10
IUPAC Name(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride
SMILESCc1nc(CN2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cs1.Cl.Cl.Cl
InChIInChI=1S/C18H24N4OS.3ClH/c1-14-20-16(13-24-14)12-21-7-9-22(10-8-21)18(23)17(19)11-15-5-3-2-4-6-15;;;/h2-6,13,17H,7-12,19H2,1H3;3*1H/t17-;;;/m0.../s1
InChIKeyPPHBKACNKNQRGA-FCQHKQNSSA-N
XLogP2.93
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119399469
3-amino-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-4-oxobutanamide;trihydrochloride
CID 119955642
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119112229
2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 54872835
2-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834080
2-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119877124
2-amino-3-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60963815
3-amino-2-methyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502707
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
2-(aminomethyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 65227101
2-(methylamino)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 62636980
(2S)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride (CID 119399480) is (2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride is Cc1nc(CN2CCN(C(=O)[C@@H](N)Cc3ccccc3)CC2)cs1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride?
The InChIKey is PPHBKACNKNQRGA-FCQHKQNSSA-N. The full InChI is InChI=1S/C18H24N4OS.3ClH/c1-14-20-16(13-24-14)12-21-7-9-22(10-8-21)18(23)17(19)11-15-5-3-2-4-6-15;;;/h2-6,13,17H,7-12,19H2,1H3;3*1H/t17-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride?
(2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride has a molecular weight of 453.87 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;trihydrochloride is sourced from PubChem (CID 119399480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).