N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C20H26N6OS — CID 111811028

IUPACN'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCCC(=O)N1CCc2ccccc21)N1CCN(c2nccs2)CC1
InChIInChI=1S/C20H26N6OS/c21-19(24-11-13-25(14-12-24)20-23-9-15-28-20)22-8-3-6-18(27)26-10-7-16-4-1-2-5-17(16)26/h1-2,4-5,9,15H,3,6-8,10-14H2,(H2,21,22)
InChIKeyHELVWVPMGAHGAO-UHFFFAOYSA-N
MW398.54 g/mol
LogP1.95
Rot. Bonds5

About N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111811028) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111811028
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC NameN'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCCC(=O)N1CCc2ccccc21)N1CCN(c2nccs2)CC1
InChIInChI=1S/C20H26N6OS/c21-19(24-11-13-25(14-12-24)20-23-9-15-28-20)22-8-3-6-18(27)26-10-7-16-4-1-2-5-17(16)26/h1-2,4-5,9,15H,3,6-8,10-14H2,(H2,21,22)
InChIKeyHELVWVPMGAHGAO-UHFFFAOYSA-N
XLogP1.95
TPSA78.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide
CID 111810992
N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111092153
N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121329
methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111086175
N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111088817
1-(2,3-dihydroindol-1-yl)-3-(1,3-thiazol-2-yl)propan-1-one
CID 110388352
[(1S,2R)-2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 30778029
N'-[3-(2-methylphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111803614
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine
CID 111811004

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111811028) is N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CCCC(=O)N1CCc2ccccc21)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is HELVWVPMGAHGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c21-19(24-11-13-25(14-12-24)20-23-9-15-28-20)22-8-3-6-18(27)26-10-7-16-4-1-2-5-17(16)26/h1-2,4-5,9,15H,3,6-8,10-14H2,(H2,21,22).
What are the key properties of N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 398.54 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111811028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).