6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one

C15H17N3O2S — CID 138032216

IUPAC6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOCc1cnc(CNc2ccc3c(c2)CCNC3=O)s1
InChIInChI=1S/C15H17N3O2S/c1-20-9-12-7-18-14(21-12)8-17-11-2-3-13-10(6-11)4-5-16-15(13)19/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,16,19)
InChIKeyJZHRFFLZYYVXLG-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.19
Rot. Bonds5

About 6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one

6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 138032216) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID138032216
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOCc1cnc(CNc2ccc3c(c2)CCNC3=O)s1
InChIInChI=1S/C15H17N3O2S/c1-20-9-12-7-18-14(21-12)8-17-11-2-3-13-10(6-11)4-5-16-15(13)19/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,16,19)
InChIKeyJZHRFFLZYYVXLG-UHFFFAOYSA-N
XLogP2.19
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one (CID 138032216) is 6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one is COCc1cnc(CNc2ccc3c(c2)CCNC3=O)s1.
What is the InChIKey of 6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is JZHRFFLZYYVXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-20-9-12-7-18-14(21-12)8-17-11-2-3-13-10(6-11)4-5-16-15(13)19/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,16,19).
What are the key properties of 6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 303.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(methoxymethyl)-1,3-thiazol-2-yl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 138032216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).