2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide

C19H26N4O4S — CID 3549777

IUPAC2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCN1C(=S)NCCN1CCOCC1
InChIInChI=1S/C19H26N4O4S/c24-18(13-15-2-3-16-17(12-15)27-14-26-16)22-5-1-6-23(22)19(28)20-4-7-21-8-10-25-11-9-21/h2-3,12H,1,4-11,13-14H2,(H,20,28)
InChIKeyHTMUVSBTIASODH-UHFFFAOYSA-N
MW406.51 g/mol
LogP0.61
Rot. Bonds5

About 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide

2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide (PubChem CID 3549777) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
PubChem CID3549777
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCN1C(=S)NCCN1CCOCC1
InChIInChI=1S/C19H26N4O4S/c24-18(13-15-2-3-16-17(12-15)27-14-26-16)22-5-1-6-23(22)19(28)20-4-7-21-8-10-25-11-9-21/h2-3,12H,1,4-11,13-14H2,(H,20,28)
InChIKeyHTMUVSBTIASODH-UHFFFAOYSA-N
XLogP0.61
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methylprop-2-enyl)pyrazolidine-1-carbothioamide
CID 3827567
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-cyclopropylpyrazolidine-1-carbothioamide
CID 3852196
2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide
CID 74224103
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 3727599
N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-ylethanamine
CID 4719981
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 113217434
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 3791107
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)penta-2,4-dienamide
CID 101018068
N'-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 90497880
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777746
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide (CID 3549777) is 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide is O=C(Cc1ccc2c(c1)OCO2)N1CCCN1C(=S)NCCN1CCOCC1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide?
The InChIKey is HTMUVSBTIASODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c24-18(13-15-2-3-16-17(12-15)27-14-26-16)22-5-1-6-23(22)19(28)20-4-7-21-8-10-25-11-9-21/h2-3,12H,1,4-11,13-14H2,(H,20,28).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide?
2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide has a molecular weight of 406.51 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide is sourced from PubChem (CID 3549777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).