1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide

C22H22N4O2S — CID 56520293

IUPAC1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide
SMILESCC(=O)N1CCc2cc(C(=O)NCCCc3nc(-c4ccncc4)cs3)ccc21
InChIInChI=1S/C22H22N4O2S/c1-15(27)26-12-8-17-13-18(4-5-20(17)26)22(28)24-9-2-3-21-25-19(14-29-21)16-6-10-23-11-7-16/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3,(H,24,28)
InChIKeySEPGINSMMBMGBW-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.48
Rot. Bonds6

About 1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide

1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 56520293) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide
PubChem CID56520293
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide
SMILESCC(=O)N1CCc2cc(C(=O)NCCCc3nc(-c4ccncc4)cs3)ccc21
InChIInChI=1S/C22H22N4O2S/c1-15(27)26-12-8-17-13-18(4-5-20(17)26)22(28)24-9-2-3-21-25-19(14-29-21)16-6-10-23-11-7-16/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3,(H,24,28)
InChIKeySEPGINSMMBMGBW-UHFFFAOYSA-N
XLogP3.48
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-(3-aminopropyl)-2,3-dihydroindole-5-carboxamide
CID 119259829
1-acetyl-N-hexyl-2,3-dihydroindole-5-carboxamide
CID 46538156
1-acetyl-N-[3-(methylamino)propyl]-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119259944
1-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide
CID 119875480
3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide
CID 56520287
1-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119875479
2-(methylamino)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide;hydrochloride
CID 120704270
1-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3-dihydroindole-5-carboxamide
CID 51865035
4-(benzimidazol-1-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzamide
CID 56518872
2-hydroxy-5-propan-2-yl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzamide
CID 56519770
1-acetyl-N-[2-(furan-2-carbonylamino)ethyl]-2,3-dihydroindole-5-carboxamide
CID 43049282
N-[3-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethylamino]propyl]acetamide
CID 82103538

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide (CID 56520293) is 1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide is CC(=O)N1CCc2cc(C(=O)NCCCc3nc(-c4ccncc4)cs3)ccc21.
What is the InChIKey of 1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is SEPGINSMMBMGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15(27)26-12-8-17-13-18(4-5-20(17)26)22(28)24-9-2-3-21-25-19(14-29-21)16-6-10-23-11-7-16/h4-7,10-11,13-14H,2-3,8-9,12H2,1H3,(H,24,28).
What are the key properties of 1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide?
1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 56520293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).