3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

C22H21N3O4S — CID 43057436

IUPAC3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(=O)N2CCN(Cc3csc(-c4ccco4)n3)CC2)Cc2ccccc21
InChIInChI=1S/C22H21N3O4S/c26-21(19-12-15-4-1-2-5-17(15)22(27)29-19)25-9-7-24(8-10-25)13-16-14-30-20(23-16)18-6-3-11-28-18/h1-6,11,14,19H,7-10,12-13H2
InChIKeyRMYVAEMOYSNISD-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.83
Rot. Bonds4

About 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 43057436) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID43057436
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(=O)N2CCN(Cc3csc(-c4ccco4)n3)CC2)Cc2ccccc21
InChIInChI=1S/C22H21N3O4S/c26-21(19-12-15-4-1-2-5-17(15)22(27)29-19)25-9-7-24(8-10-25)13-16-14-30-20(23-16)18-6-3-11-28-18/h1-6,11,14,19H,7-10,12-13H2
InChIKeyRMYVAEMOYSNISD-UHFFFAOYSA-N
XLogP2.83
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one with MolForge

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Related Compounds

3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 51262959
(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 35858470
2-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetic acid
CID 43521719
(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 30387572
(4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 134001270
2-(furan-2-yl)-4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole
CID 134033819
methyl 1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 60714594
2-[1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]azetidin-3-yl]acetic acid
CID 64618291
N-[3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 37115839
3-[[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 134033856
N-cyclopropyl-2-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 51339316
2-[[4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30843512

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 43057436) is 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is O=C1OC(C(=O)N2CCN(Cc3csc(-c4ccco4)n3)CC2)Cc2ccccc21.
What is the InChIKey of 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is RMYVAEMOYSNISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c26-21(19-12-15-4-1-2-5-17(15)22(27)29-19)25-9-7-24(8-10-25)13-16-14-30-20(23-16)18-6-3-11-28-18/h1-6,11,14,19H,7-10,12-13H2.
What are the key properties of 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 423.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 43057436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).