N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide

C14H15N3O2S — CID 100751090

IUPACN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NC[C@H]1Cc2ccccc2CO1
InChIInChI=1S/C14H15N3O2S/c1-9-13(20-17-16-9)14(18)15-7-12-6-10-4-2-3-5-11(10)8-19-12/h2-5,12H,6-8H2,1H3,(H,15,18)/t12-/m1/s1
InChIKeyJZRCFVGJEBHOMX-GFCCVEGCSA-N
MW289.36 g/mol
LogP1.72
Rot. Bonds3

About N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide

N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 100751090) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide
PubChem CID100751090
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NC[C@H]1Cc2ccccc2CO1
InChIInChI=1S/C14H15N3O2S/c1-9-13(20-17-16-9)14(18)15-7-12-6-10-4-2-3-5-11(10)8-19-12/h2-5,12H,6-8H2,1H3,(H,15,18)/t12-/m1/s1
InChIKeyJZRCFVGJEBHOMX-GFCCVEGCSA-N
XLogP1.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 100751269
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
CID 100750944
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 100750901
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxybenzamide
CID 90635187
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
CID 100752197
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylthiadiazole-5-carboxamide
CID 102739009
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 45167164
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide
CID 90635386
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluorobenzamide
CID 90635197
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-2-oxopyridine-3-carboxamide
CID 90635122
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide
CID 90635166
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenoxyacetamide
CID 91626502

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide (CID 100751090) is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NC[C@H]1Cc2ccccc2CO1.
What is the InChIKey of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is JZRCFVGJEBHOMX-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-13(20-17-16-9)14(18)15-7-12-6-10-4-2-3-5-11(10)8-19-12/h2-5,12H,6-8H2,1H3,(H,15,18)/t12-/m1/s1.
What are the key properties of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide?
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 100751090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).