N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide

C25H30N2O3S2 — CID 55893531

IUPACN-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESO=C(COc1ccc(C2SCCCS2)cc1)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C25H30N2O3S2/c28-23(17-30-22-11-9-20(10-12-22)25-31-13-4-14-32-25)26-16-18-5-3-8-21(15-18)27-24(29)19-6-1-2-7-19/h3,5,8-12,15,19,25H,1-2,4,6-7,13-14,16-17H2,(H,26,28)(H,27,29)
InChIKeyOQAVTBBBBFJZPR-UHFFFAOYSA-N
MW470.66 g/mol
LogP5.38
Rot. Bonds8

About N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 55893531) has the molecular formula C25H30N2O3S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID55893531
Molecular FormulaC25H30N2O3S2
Molecular Weight470.66 g/mol
Exact Mass470.17
IUPAC NameN-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESO=C(COc1ccc(C2SCCCS2)cc1)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C25H30N2O3S2/c28-23(17-30-22-11-9-20(10-12-22)25-31-13-4-14-32-25)26-16-18-5-3-8-21(15-18)27-24(29)19-6-1-2-7-19/h3,5,8-12,15,19,25H,1-2,4,6-7,13-14,16-17H2,(H,26,28)(H,27,29)
InChIKeyOQAVTBBBBFJZPR-UHFFFAOYSA-N
XLogP5.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 52703092
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 17478347
N-[3-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclopropanecarboxamide
CID 60703389
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-sulfamoylphenyl)acetamide
CID 34752593
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride
CID 119738924
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide
CID 30274248
N-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55800689
N-[3-[[3-(4-ethoxyphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866423
N-[3-[[[2-(trifluoromethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55894428
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119299314
N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 27843194

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide (CID 55893531) is N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide is O=C(COc1ccc(C2SCCCS2)cc1)NCc1cccc(NC(=O)C2CCCC2)c1.
What is the InChIKey of N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is OQAVTBBBBFJZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S2/c28-23(17-30-22-11-9-20(10-12-22)25-31-13-4-14-32-25)26-16-18-5-3-8-21(15-18)27-24(29)19-6-1-2-7-19/h3,5,8-12,15,19,25H,1-2,4,6-7,13-14,16-17H2,(H,26,28)(H,27,29).
What are the key properties of N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 470.66 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 55893531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).