N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide

C21H18FN3O4S — CID 34079769

IUPACN-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F)NCc1cccs1
InChIInChI=1S/C21H18FN3O4S/c22-16-5-4-14(25-21(27)13-3-6-18-19(8-13)29-12-28-18)9-17(16)23-11-20(26)24-10-15-2-1-7-30-15/h1-9,23H,10-12H2,(H,24,26)(H,25,27)
InChIKeyMWFMQQFHEFRMKO-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.60
Rot. Bonds7

About N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 34079769) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID34079769
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC NameN-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CNc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F)NCc1cccs1
InChIInChI=1S/C21H18FN3O4S/c22-16-5-4-14(25-21(27)13-3-6-18-19(8-13)29-12-28-18)9-17(16)23-11-20(26)24-10-15-2-1-7-30-15/h1-9,23H,10-12H2,(H,24,26)(H,25,27)
InChIKeyMWFMQQFHEFRMKO-UHFFFAOYSA-N
XLogP3.60
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
N-[4-fluoro-3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 35101594
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
2-(4-bromo-2-fluoroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 33216280
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45284041
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
4-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]benzamide
CID 47113148
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
N-(5-amino-2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 16771364
N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 29304311
N-[3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4-fluorophenyl]-1,3-benzodioxole-5-carboxamide
CID 35098411

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 34079769) is N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(CNc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1F)NCc1cccs1.
What is the InChIKey of N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MWFMQQFHEFRMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c22-16-5-4-14(25-21(27)13-3-6-18-19(8-13)29-12-28-18)9-17(16)23-11-20(26)24-10-15-2-1-7-30-15/h1-9,23H,10-12H2,(H,24,26)(H,25,27).
What are the key properties of N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 34079769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).