N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H20N4O4S2 — CID 167901494

IUPACN-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNS(=O)(=O)c1cccc2c1CCN(C(=O)Nc1nc(COC)cs1)C2
InChIInChI=1S/C16H20N4O4S2/c1-17-26(22,23)14-5-3-4-11-8-20(7-6-13(11)14)16(21)19-15-18-12(9-24-2)10-25-15/h3-5,10,17H,6-9H2,1-2H3,(H,18,19,21)
InChIKeyCXBZNVAMNQXZBR-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.79
Rot. Bonds5

About N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 167901494) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID167901494
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC NameN-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNS(=O)(=O)c1cccc2c1CCN(C(=O)Nc1nc(COC)cs1)C2
InChIInChI=1S/C16H20N4O4S2/c1-17-26(22,23)14-5-3-4-11-8-20(7-6-13(11)14)16(21)19-15-18-12(9-24-2)10-25-15/h3-5,10,17H,6-9H2,1-2H3,(H,18,19,21)
InChIKeyCXBZNVAMNQXZBR-UHFFFAOYSA-N
XLogP1.79
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-methyl-3-[5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 124744229
[4-(methoxymethyl)-1,3-thiazol-2-yl]carbamic acid
CID 87285914
3-(methanesulfonamidomethyl)-N-[4-(methoxymethyl)-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 131963807
3-chloro-N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11225006
(2R)-2-cyclobutyl-N-[4-(methoxymethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 96999732
(2R,3R)-N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-3-methyl-2-phenylazetidine-1-carboxamide
CID 99715252
N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119744727
(3R)-N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97009956
1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-3-thiophen-3-ylurea
CID 99833695
N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 3473161
2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid
CID 24780545
N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4695222

Frequently Asked Questions

What is the IUPAC name of N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 167901494) is N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CNS(=O)(=O)c1cccc2c1CCN(C(=O)Nc1nc(COC)cs1)C2.
What is the InChIKey of N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CXBZNVAMNQXZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-17-26(22,23)14-5-3-4-11-8-20(7-6-13(11)14)16(21)19-15-18-12(9-24-2)10-25-15/h3-5,10,17H,6-9H2,1-2H3,(H,18,19,21).
What are the key properties of N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 167901494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).