N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide

C17H18N4O4S — CID 75265932

IUPACN-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)NC1CC(c2cccs2)NN1
InChIInChI=1S/C17H18N4O4S/c22-16(19-15-7-11(20-21-15)14-2-1-5-26-14)8-18-17(23)10-3-4-12-13(6-10)25-9-24-12/h1-6,11,15,20-21H,7-9H2,(H,18,23)(H,19,22)
InChIKeyCMIYRRSGTHQDNS-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.89
Rot. Bonds5

About N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 75265932) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID75265932
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC NameN-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)NC1CC(c2cccs2)NN1
InChIInChI=1S/C17H18N4O4S/c22-16(19-15-7-11(20-21-15)14-2-1-5-26-14)8-18-17(23)10-3-4-12-13(6-10)25-9-24-12/h1-6,11,15,20-21H,7-9H2,(H,18,23)(H,19,22)
InChIKeyCMIYRRSGTHQDNS-UHFFFAOYSA-N
XLogP0.89
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-(2-thiophen-2-ylcyclopropyl)-1,3-benzodioxole-5-carboxamide
CID 110741734
cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678706
(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883044
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclooctane-1-carboxylic acid
CID 120532904
N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 71803346
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 35153993
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17439553
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 75265932) is N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(CNC(=O)c1ccc2c(c1)OCO2)NC1CC(c2cccs2)NN1.
What is the InChIKey of N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CMIYRRSGTHQDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c22-16(19-15-7-11(20-21-15)14-2-1-5-26-14)8-18-17(23)10-3-4-12-13(6-10)25-9-24-12/h1-6,11,15,20-21H,7-9H2,(H,18,23)(H,19,22).
What are the key properties of N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[(5-thiophen-2-ylpyrazolidin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 75265932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).