N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide

C22H22N4O2S — CID 7179446

IUPACN'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
SMILESO=C(NCc1cccnc1)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21
InChIInChI=1S/C22H22N4O2S/c27-21(24-14-16-5-3-10-23-13-16)22(28)25-15-19(20-8-4-12-29-20)26-11-9-17-6-1-2-7-18(17)26/h1-8,10,12-13,19H,9,11,14-15H2,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyKKQCAYPITYTQGC-IBGZPJMESA-N
MW406.51 g/mol
LogP2.68
Rot. Bonds6

About N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide

N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide (PubChem CID 7179446) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
PubChem CID7179446
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
SMILESO=C(NCc1cccnc1)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21
InChIInChI=1S/C22H22N4O2S/c27-21(24-14-16-5-3-10-23-13-16)22(28)25-15-19(20-8-4-12-29-20)26-11-9-17-6-1-2-7-18(17)26/h1-8,10,12-13,19H,9,11,14-15H2,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyKKQCAYPITYTQGC-IBGZPJMESA-N
XLogP2.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7526197
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-methyloxamide
CID 41181013
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7179412
N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 41181020
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 7179568
N'-(2-chlorophenyl)-N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577798
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(2,6-dimethylphenyl)oxamide
CID 7179544
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 18577709
N'-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[3-(dimethylamino)propyl]oxamide
CID 7179407
1-tert-butyl-3-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea
CID 7179244
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7179487
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 41181009

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide (CID 7179446) is N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide is O=C(NCc1cccnc1)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21.
What is the InChIKey of N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
The InChIKey is KKQCAYPITYTQGC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-21(24-14-16-5-3-10-23-13-16)22(28)25-15-19(20-8-4-12-29-20)26-11-9-17-6-1-2-7-18(17)26/h1-8,10,12-13,19H,9,11,14-15H2,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide has a molecular weight of 406.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 7179446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).