3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone

C20H19N3O2S — CID 1096735

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1
InChIInChI=1S/C20H19N3O2S/c1-25-17-8-6-16(7-9-17)21-20-22-18(13-26-20)19(24)23-11-10-14-4-2-3-5-15(14)12-23/h2-9,13H,10-12H2,1H3,(H,21,22)
InChIKeyNTXBDULODNTCKP-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.09
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone (PubChem CID 1096735) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
PubChem CID1096735
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1
InChIInChI=1S/C20H19N3O2S/c1-25-17-8-6-16(7-9-17)21-20-22-18(13-26-20)19(24)23-11-10-14-4-2-3-5-15(14)12-23/h2-9,13H,10-12H2,1H3,(H,21,22)
InChIKeyNTXBDULODNTCKP-UHFFFAOYSA-N
XLogP4.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone (CID 1096735) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone is COc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The InChIKey is NTXBDULODNTCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-25-17-8-6-16(7-9-17)21-20-22-18(13-26-20)19(24)23-11-10-14-4-2-3-5-15(14)12-23/h2-9,13H,10-12H2,1H3,(H,21,22).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone has a molecular weight of 365.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 1096735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).