N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H21N3O2S — CID 71917393

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nc(C)c(CNC(=O)N2CCc3ccccc3C2CO)s1
InChIInChI=1S/C17H21N3O2S/c1-11-16(23-12(2)19-11)9-18-17(22)20-8-7-13-5-3-4-6-14(13)15(20)10-21/h3-6,15,21H,7-10H2,1-2H3,(H,18,22)
InChIKeyBYIGFEDSJGOFKM-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.56
Rot. Bonds3

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71917393) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71917393
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nc(C)c(CNC(=O)N2CCc3ccccc3C2CO)s1
InChIInChI=1S/C17H21N3O2S/c1-11-16(23-12(2)19-11)9-18-17(22)20-8-7-13-5-3-4-6-14(13)15(20)10-21/h3-6,15,21H,7-10H2,1-2H3,(H,18,22)
InChIKeyBYIGFEDSJGOFKM-UHFFFAOYSA-N
XLogP2.56
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(1R)-1-(hydroxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227559
(1S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227693
1-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110024403
1-(hydroxymethyl)-N-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917400
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-methyl-2,3-dihydroindole-1-carboxamide
CID 71867954
(3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-methyl-2,3-dihydroindole-1-carboxamide
CID 95967622
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
(1R)-1-(hydroxymethyl)-N-[3-[(S)-methylsulfinyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97064740
1-(hydroxymethyl)-N-(1-methyl-2-oxo-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71917199
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
N-(2,4-difluorophenyl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71855307
(1S)-N-(2-cyclopropylpyrimidin-5-yl)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97237067

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71917393) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1nc(C)c(CNC(=O)N2CCc3ccccc3C2CO)s1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BYIGFEDSJGOFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-16(23-12(2)19-11)9-18-17(22)20-8-7-13-5-3-4-6-14(13)15(20)10-21/h3-6,15,21H,7-10H2,1-2H3,(H,18,22).
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71917393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).