N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid

C26H27N5O5S — CID 25050188

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid
SMILESCCC(=O)O.S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIInChI=1S/C23H21N5O3S.C3H6O2/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21;1-2-3(4)5/h1-6,11,13H,7-10,12,14H2,(H,24,32);2H2,1H3,(H,4,5)
InChIKeyWNDDOWHBLHFCCW-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.78
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid

N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid (PubChem CID 25050188) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid
PubChem CID25050188
Molecular FormulaC26H27N5O5S
Molecular Weight521.60 g/mol
Exact Mass521.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid
SMILESCCC(=O)O.S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIInChI=1S/C23H21N5O3S.C3H6O2/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21;1-2-3(4)5/h1-6,11,13H,7-10,12,14H2,(H,24,32);2H2,1H3,(H,4,5)
InChIKeyWNDDOWHBLHFCCW-UHFFFAOYSA-N
XLogP3.78
TPSA113.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54735475
1,3-benzodioxol-5-yl-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 24679751
1-[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 133285409
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
CID 8626881
2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 74227686
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 24607845
[4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 31662089
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 32682406
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46393051
4-[4-(2-phenylethyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 35784873

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid (CID 25050188) is N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid is CCC(=O)O.S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid?
The InChIKey is WNDDOWHBLHFCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S.C3H6O2/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21;1-2-3(4)5/h1-6,11,13H,7-10,12,14H2,(H,24,32);2H2,1H3,(H,4,5).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid?
N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid has a molecular weight of 521.60 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperazine-1-carbothioamide;propanoic acid is sourced from PubChem (CID 25050188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).