N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H19N3O4S — CID 75462251

IUPACN-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(CNC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)no1
InChIInChI=1S/C16H19N3O4S/c1-11-7-14(18-23-11)9-17-16(20)15-8-12-5-3-4-6-13(12)10-19(15)24(2,21)22/h3-7,15H,8-10H2,1-2H3,(H,17,20)
InChIKeyCLBRKSUIACBBRZ-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.99
Rot. Bonds4

About N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 75462251) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID75462251
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(CNC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)no1
InChIInChI=1S/C16H19N3O4S/c1-11-7-14(18-23-11)9-17-16(20)15-8-12-5-3-4-6-13(12)10-19(15)24(2,21)22/h3-7,15H,8-10H2,1-2H3,(H,17,20)
InChIKeyCLBRKSUIACBBRZ-UHFFFAOYSA-N
XLogP0.99
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275
(3R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99805158
(3S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 49354965
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76923479
N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42908475
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53034838
N-(3-acetylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22427746
N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 71904180
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 75462251) is N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(CNC(=O)C2Cc3ccccc3CN2S(C)(=O)=O)no1.
What is the InChIKey of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CLBRKSUIACBBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11-7-14(18-23-11)9-17-16(20)15-8-12-5-3-4-6-13(12)10-19(15)24(2,21)22/h3-7,15H,8-10H2,1-2H3,(H,17,20).
What are the key properties of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 75462251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).