2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one

C18H18ClN5OS — CID 89499538

IUPAC2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cscn1)C2=O
InChIInChI=1S/C18H18ClN5OS/c1-23-17(16(19)7-22-23)11-2-3-15-12(4-11)8-24(18(15)25)14(6-20)5-13-9-26-10-21-13/h2-4,7,9-10,14H,5-6,8,20H2,1H3/t14-/m0/s1
InChIKeyHJTJBAKKRIRFBM-AWEZNQCLSA-N
MW387.90 g/mol
LogP2.72
Rot. Bonds5

About 2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one

2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (PubChem CID 89499538) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
PubChem CID89499538
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cscn1)C2=O
InChIInChI=1S/C18H18ClN5OS/c1-23-17(16(19)7-22-23)11-2-3-15-12(4-11)8-24(18(15)25)14(6-20)5-13-9-26-10-21-13/h2-4,7,9-10,14H,5-6,8,20H2,1H3/t14-/m0/s1
InChIKeyHJTJBAKKRIRFBM-AWEZNQCLSA-N
XLogP2.72
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
CID 89499781
3-[(2S)-3-amino-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]benzonitrile
CID 71554880
2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one
CID 78110430
2-[(2S)-1-amino-3-phenylpropan-2-yl]-5-[1-methyl-4-(methylsulfanylmethyl)pyrazol-5-yl]-3H-isoindol-1-one
CID 89499836
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 89499479
(2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal
CID 86681462
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one
CID 71555632
2-[(2S)-1-amino-3-(1-benzothiophen-3-yl)propan-2-yl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 89499476
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(2-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 71555702
2-(1-amino-3-cyclopropylpropan-2-yl)-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 123204374
2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione
CID 89499760
(2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine
CID 123531700

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (CID 89499538) is 2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is Cn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cscn1)C2=O.
What is the InChIKey of 2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is HJTJBAKKRIRFBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-23-17(16(19)7-22-23)11-2-3-15-12(4-11)8-24(18(15)25)14(6-20)5-13-9-26-10-21-13/h2-4,7,9-10,14H,5-6,8,20H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 387.90 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 89499538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).