[4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H20N4O3S — CID 110246660

IUPAC[4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCOC(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C21H20N4O3S/c26-20(15-5-6-17-18(11-15)23-29-22-17)25-9-10-28-19(13-25)21(27)24-8-7-14-3-1-2-4-16(14)12-24/h1-6,11,19H,7-10,12-13H2
InChIKeySGXKEECIFUHRLN-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.12
Rot. Bonds2

About [4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 110246660) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is [4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID110246660
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name[4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc2nsnc2c1)N1CCOC(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C21H20N4O3S/c26-20(15-5-6-17-18(11-15)23-29-22-17)25-9-10-28-19(13-25)21(27)24-8-7-14-3-1-2-4-16(14)12-24/h1-6,11,19H,7-10,12-13H2
InChIKeySGXKEECIFUHRLN-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[4-(4-propylthiadiazole-5-carbonyl)morpholin-2-yl]methanone
CID 110246708
3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-4-(3-ethylimidazole-4-carbonyl)morpholin-2-yl]methanone
CID 92635376
2,1,3-benzothiadiazol-5-yl-[2-(3,5-dichlorophenyl)morpholin-4-yl]methanone
CID 121134498
3,4-dihydro-1H-isoquinolin-2-yl-[4-(8-methylimidazo[1,2-a]pyridine-2-carbonyl)morpholin-2-yl]methanone
CID 110246696
3,4-dihydro-1H-isoquinolin-2-yl-[4-(3-methylbutyl)morpholin-2-yl]methanone
CID 172881377
3,4-dihydro-1H-isoquinolin-2-yl-(4-pent-4-enylmorpholin-2-yl)methanone
CID 172881420
[(3R)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 129373846
(4-aminooxan-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 163402060
(2R)-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)morpholine-2-carboxamide
CID 94371347
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 56908568
2,1,3-benzothiadiazol-5-yl-[2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]methanone
CID 110253410

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 110246660) is [4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc2nsnc2c1)N1CCOC(C(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of [4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is SGXKEECIFUHRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-20(15-5-6-17-18(11-15)23-29-22-17)25-9-10-28-19(13-25)21(27)24-8-7-14-3-1-2-4-16(14)12-24/h1-6,11,19H,7-10,12-13H2.
What are the key properties of [4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 408.48 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzothiadiazole-5-carbonyl)morpholin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 110246660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).