(3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H17N3O2S — CID 75479669

IUPAC(3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C18H17N3O2S/c19-17(22)15-8-12-4-1-2-5-13(12)9-21(15)10-14-11-23-18(20-14)16-6-3-7-24-16/h1-7,11,15H,8-10H2,(H2,19,22)/t15-/m0/s1
InChIKeyLRFJAQFGZHACPF-HNNXBMFYSA-N
MW339.42 g/mol
LogP2.82
Rot. Bonds4

About (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 75479669) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID75479669
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1Cc1coc(-c2cccs2)n1
InChIInChI=1S/C18H17N3O2S/c19-17(22)15-8-12-4-1-2-5-13(12)9-21(15)10-14-11-23-18(20-14)16-6-3-7-24-16/h1-7,11,15H,8-10H2,(H2,19,22)/t15-/m0/s1
InChIKeyLRFJAQFGZHACPF-HNNXBMFYSA-N
XLogP2.82
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119910746
2-thiophen-2-yl-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 47012868
(3R)-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94343776
2-[1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azetidin-3-yl]propanoic acid
CID 116684356
1-[(2S)-2-[(2R)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95758428
(3S)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-1-ium-3-carboxamide
CID 8543456
1-amino-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 119698090
(3aR,7aR)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98366131
(3R)-2-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99936822
(3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99954376
2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17459602
1-amino-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119698089

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 75479669) is (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1Cc1coc(-c2cccs2)n1.
What is the InChIKey of (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LRFJAQFGZHACPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c19-17(22)15-8-12-4-1-2-5-13(12)9-21(15)10-14-11-23-18(20-14)16-6-3-7-24-16/h1-7,11,15H,8-10H2,(H2,19,22)/t15-/m0/s1.
What are the key properties of (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 75479669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).