2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

C21H18FNO3S — CID 46566131

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H18FNO3S/c22-16-6-4-15(5-7-16)21(19-2-1-11-27-19)23-20(24)13-14-3-8-17-18(12-14)26-10-9-25-17/h1-8,11-12,21H,9-10,13H2,(H,23,24)
InChIKeyCAGNXNJJPLZTNP-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.11
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 46566131) has the molecular formula C21H18FNO3S and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID46566131
Molecular FormulaC21H18FNO3S
Molecular Weight383.44 g/mol
Exact Mass383.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H18FNO3S/c22-16-6-4-15(5-7-16)21(19-2-1-11-27-19)23-20(24)13-14-3-8-17-18(12-14)26-10-9-25-17/h1-8,11-12,21H,9-10,13H2,(H,23,24)
InChIKeyCAGNXNJJPLZTNP-UHFFFAOYSA-N
XLogP4.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium
CID 8924790
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
CID 43022566
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8924830
3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide
CID 36614749
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8680042
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583550
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17455291
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium
CID 8906826
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 41099176
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (CID 46566131) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is O=C(Cc1ccc2c(c1)OCCO2)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is CAGNXNJJPLZTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3S/c22-16-6-4-15(5-7-16)21(19-2-1-11-27-19)23-20(24)13-14-3-8-17-18(12-14)26-10-9-25-17/h1-8,11-12,21H,9-10,13H2,(H,23,24).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 383.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 46566131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).