[5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone

C16H21N3O4S — CID 74415804

IUPAC[5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CC(COc2ccc3c(c2)OCO3)NN1)N1CCSCC1
InChIInChI=1S/C16H21N3O4S/c20-16(19-3-5-24-6-4-19)13-7-11(17-18-13)9-21-12-1-2-14-15(8-12)23-10-22-14/h1-2,8,11,13,17-18H,3-7,9-10H2
InChIKeyBZGHQVLPMYLRBN-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.60
Rot. Bonds4

About [5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone

[5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 74415804) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID74415804
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name[5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(C1CC(COc2ccc3c(c2)OCO3)NN1)N1CCSCC1
InChIInChI=1S/C16H21N3O4S/c20-16(19-3-5-24-6-4-19)13-7-11(17-18-13)9-21-12-1-2-14-15(8-12)23-10-22-14/h1-2,8,11,13,17-18H,3-7,9-10H2
InChIKeyBZGHQVLPMYLRBN-UHFFFAOYSA-N
XLogP0.60
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzodioxol-5-yloxymethyl)-N-(2-thiophen-2-ylethyl)pyrazolidine-3-carboxamide
CID 74809678
3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylic acid
CID 69263616
1-[3-[[5-(pyrrolidine-1-carbonyl)pyrazolidin-3-yl]methoxy]phenyl]ethanone
CID 74415705
[5-[(2-fluorophenoxy)methyl]pyrazolidin-3-yl]-(4-thiomorpholin-4-ylpiperidin-1-yl)methanone
CID 74811360
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
N-[4-(1,3-benzodioxol-5-yloxy)phenyl]-5-propylpyrazolidine-3-carboxamide
CID 75261445
[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 134064271
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-phenylmethanone
CID 46156758
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone
CID 75355053
2-(1,3-benzodioxol-5-yloxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 17310233

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone (CID 74415804) is [5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone is O=C(C1CC(COc2ccc3c(c2)OCO3)NN1)N1CCSCC1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is BZGHQVLPMYLRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c20-16(19-3-5-24-6-4-19)13-7-11(17-18-13)9-21-12-1-2-14-15(8-12)23-10-22-14/h1-2,8,11,13,17-18H,3-7,9-10H2.
What are the key properties of [5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone?
[5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 351.43 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yloxymethyl)pyrazolidin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 74415804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).