4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

C21H18ClN3O2S — CID 18567924

IUPAC4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O2S/c22-17-7-5-15(6-8-17)20(27)24-21-23-18(13-28-21)11-19(26)25-10-9-14-3-1-2-4-16(14)12-25/h1-8,13H,9-12H2,(H,23,24,27)
InChIKeyWXCLPRZBGOHJNV-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.18
Rot. Bonds4

About 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 18567924) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID18567924
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O2S/c22-17-7-5-15(6-8-17)20(27)24-21-23-18(13-28-21)11-19(26)25-10-9-14-3-1-2-4-16(14)12-25/h1-8,13H,9-12H2,(H,23,24,27)
InChIKeyWXCLPRZBGOHJNV-UHFFFAOYSA-N
XLogP4.18
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (CID 18567924) is 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is WXCLPRZBGOHJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c22-17-7-5-15(6-8-17)20(27)24-21-23-18(13-28-21)11-19(26)25-10-9-14-3-1-2-4-16(14)12-25/h1-8,13H,9-12H2,(H,23,24,27).
What are the key properties of 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 411.91 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 18567924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).