(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

C21H20N4O4S — CID 30387572

IUPAC(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)Cc2ccccc21
InChIInChI=1S/C21H20N4O4S/c26-20(16-12-14-4-1-2-5-15(14)21(27)28-16)25-9-7-24(8-10-25)13-18-22-19(23-29-18)17-6-3-11-30-17/h1-6,11,16H,7-10,12-13H2/t16-/m0/s1
InChIKeyDELFRGOBAJVKKA-INIZCTEOSA-N
MW424.48 g/mol
LogP2.22
Rot. Bonds4

About (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 30387572) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID30387572
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)Cc2ccccc21
InChIInChI=1S/C21H20N4O4S/c26-20(16-12-14-4-1-2-5-15(14)21(27)28-16)25-9-7-24(8-10-25)13-18-22-19(23-29-18)17-6-3-11-30-17/h1-6,11,16H,7-10,12-13H2/t16-/m0/s1
InChIKeyDELFRGOBAJVKKA-INIZCTEOSA-N
XLogP2.22
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120797525
piperidin-2-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839823
(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 35858470
2-bicyclo[2.2.1]heptanyl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51323699
(1,1-dioxothiolan-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55462299
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
2-methyl-5-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
CID 24610075
3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43057436
3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 46533225
3-[[2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
CID 24610091

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 30387572) is (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is O=C1O[C@H](C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)Cc2ccccc21.
What is the InChIKey of (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is DELFRGOBAJVKKA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-20(16-12-14-4-1-2-5-15(14)21(27)28-16)25-9-7-24(8-10-25)13-18-22-19(23-29-18)17-6-3-11-30-17/h1-6,11,16H,7-10,12-13H2/t16-/m0/s1.
What are the key properties of (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 424.48 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 30387572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).