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

C17H21N3O2S — CID 100752197

IUPACN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)N(C)C[C@H]1Cc2ccccc2CO1
InChIInChI=1S/C17H21N3O2S/c1-3-6-15-16(23-19-18-15)17(21)20(2)10-14-9-12-7-4-5-8-13(12)11-22-14/h4-5,7-8,14H,3,6,9-11H2,1-2H3/t14-/m1/s1
InChIKeyYSDYKTFXOZEYAW-CQSZACIVSA-N
MW331.44 g/mol
LogP2.70
Rot. Bonds5

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

N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide (PubChem CID 100752197) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
PubChem CID100752197
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)N(C)C[C@H]1Cc2ccccc2CO1
InChIInChI=1S/C17H21N3O2S/c1-3-6-15-16(23-19-18-15)17(21)20(2)10-14-9-12-7-4-5-8-13(12)11-22-14/h4-5,7-8,14H,3,6,9-11H2,1-2H3/t14-/m1/s1
InChIKeyYSDYKTFXOZEYAW-CQSZACIVSA-N
XLogP2.70
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylthiadiazol-5-yl)-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 51895185
(4-Propyl-1,2,3-thiadiazol-5-yl)(2-(4-(trifluoromethyl)phenyl)morpholino)methanone
CID 56763882
N-[(R)-2-(o-fluorophenyl)-2-methoxypropyl]-4-propyl-1,2,3-thiadiazole-5-carboxamide
CID 97428353
N-[(R)-2-(m-fluorophenyl)-2-methoxyethyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 97553347
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 100751090
[2-(2,5-Dimethylphenyl)-5-methylmorpholin-4-yl]-(4-methylthiadiazol-5-yl)methanone
CID 121549806
(4-ethylthiadiazol-5-yl)-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 38375103
(4-ethylthiadiazol-5-yl)-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 38375106
(4-Ethylthiadiazol-5-yl)-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 45808449
N-(2-(2-fluorophenyl)-2-methoxypropyl)-4-propyl-1,2,3-thiadiazole-5-carboxamide
CID 71810622
N-(2-(3-fluorophenyl)-2-methoxyethyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 73168367
N-(2-(2-fluorophenyl)-2-methoxypropyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 90599073

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide (CID 100752197) is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)N(C)C[C@H]1Cc2ccccc2CO1.
What is the InChIKey of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide?
The InChIKey is YSDYKTFXOZEYAW-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-6-15-16(23-19-18-15)17(21)20(2)10-14-9-12-7-4-5-8-13(12)11-22-14/h4-5,7-8,14H,3,6,9-11H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide?
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 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]-N-methyl-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 100752197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).