2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride

C18H23ClN4O2S — CID 120632635

IUPAC2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCCc1nc(C(=O)NCCCC(=O)N2CCc3ccccc32)cs1
InChIInChI=1S/C18H22N4O2S.ClH/c19-9-7-16-21-14(12-25-16)18(24)20-10-3-6-17(23)22-11-8-13-4-1-2-5-15(13)22;/h1-2,4-5,12H,3,6-11,19H2,(H,20,24);1H
InChIKeyGSCVQOFOJCICPA-UHFFFAOYSA-N
MW394.93 g/mol
LogP2.17
Rot. Bonds7

About 2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 120632635) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID120632635
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCCc1nc(C(=O)NCCCC(=O)N2CCc3ccccc32)cs1
InChIInChI=1S/C18H22N4O2S.ClH/c19-9-7-16-21-14(12-25-16)18(24)20-10-3-6-17(23)22-11-8-13-4-1-2-5-15(13)22;/h1-2,4-5,12H,3,6-11,19H2,(H,20,24);1H
InChIKeyGSCVQOFOJCICPA-UHFFFAOYSA-N
XLogP2.17
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120642124
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2-(2-aminoethyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 120642311
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2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]acetamide
CID 47109240
2-(2-aminoethyl)-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 66373431
N,2-bis(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66389522
2-(2-aminoethyl)-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 66373433
2-(2-aminoethyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618131
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
2-(2-aminoethyl)-N-[3-(2-phenylethoxy)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624379

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 120632635) is 2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NCCc1nc(C(=O)NCCCC(=O)N2CCc3ccccc32)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is GSCVQOFOJCICPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.ClH/c19-9-7-16-21-14(12-25-16)18(24)20-10-3-6-17(23)22-11-8-13-4-1-2-5-15(13)22;/h1-2,4-5,12H,3,6-11,19H2,(H,20,24);1H.
What are the key properties of 2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 394.93 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120632635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).