1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one

C21H20N2OS — CID 124608135

IUPAC1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESO=C(CCc1cscn1)N1Cc2ccccc2C[C@H]1c1ccccc1
InChIInChI=1S/C21H20N2OS/c24-21(11-10-19-14-25-15-22-19)23-13-18-9-5-4-8-17(18)12-20(23)16-6-2-1-3-7-16/h1-9,14-15,20H,10-13H2/t20-/m0/s1
InChIKeyZMGCAHDXZQZFPN-FQEVSTJZSA-N
MW348.47 g/mol
LogP4.40
Rot. Bonds4

About 1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one

1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 124608135) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one
PubChem CID124608135
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one
SMILESO=C(CCc1cscn1)N1Cc2ccccc2C[C@H]1c1ccccc1
InChIInChI=1S/C21H20N2OS/c24-21(11-10-19-14-25-15-22-19)23-13-18-9-5-4-8-17(18)12-20(23)16-6-2-1-3-7-16/h1-9,14-15,20H,10-13H2/t20-/m0/s1
InChIKeyZMGCAHDXZQZFPN-FQEVSTJZSA-N
XLogP4.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
CID 120746608
4-phenyl-1-[3-(1,3-thiazol-4-yl)propanoyl]piperidine-4-carboxylic acid
CID 84588728
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 120738339
3-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119340090
4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022103
2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210279
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one
CID 71873436
4-amino-1-(7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119344880
1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 70986352
(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363442
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 124614030
4-amino-1-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120563732

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one (CID 124608135) is 1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one is O=C(CCc1cscn1)N1Cc2ccccc2C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is ZMGCAHDXZQZFPN-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2OS/c24-21(11-10-19-14-25-15-22-19)23-13-18-9-5-4-8-17(18)12-20(23)16-6-2-1-3-7-16/h1-9,14-15,20H,10-13H2/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one?
1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 348.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 124608135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).