ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium

C18H29N4O3S+ — CID 8557198

IUPACethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
SMILESCC[NH+](CC(=O)NC(C)C)CC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H28N4O3S/c1-4-20(12-16(23)19-14(2)3)13-17(24)21-7-9-22(10-8-21)18(25)15-6-5-11-26-15/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,19,23)/p+1
InChIKeyYKJNNZOWZOEHNP-UHFFFAOYSA-O
MW381.52 g/mol
LogP-0.54
Rot. Bonds7

About ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium

ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium (PubChem CID 8557198) has the molecular formula C18H29N4O3S+ and a molecular weight of 381.52 g/mol. Its IUPAC name is ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium.

Molecular Properties

Compound Nameethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
PubChem CID8557198
Molecular FormulaC18H29N4O3S+
Molecular Weight381.52 g/mol
Exact Mass381.20
IUPAC Nameethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
SMILESCC[NH+](CC(=O)NC(C)C)CC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H28N4O3S/c1-4-20(12-16(23)19-14(2)3)13-17(24)21-7-9-22(10-8-21)18(25)15-6-5-11-26-15/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,19,23)/p+1
InChIKeyYKJNNZOWZOEHNP-UHFFFAOYSA-O
XLogP-0.54
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium with MolForge

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Related Compounds

1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
2-[[(1R)-2-methyl-1-phenylpropyl]amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9132808
N-(1-phenylethyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 18191699
[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8792884
2-ethyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110346934
2-(2-ethylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43015996
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid
CID 2880105
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
The IUPAC name of ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium (CID 8557198) is ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium.
What is the SMILES notation for ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
The canonical SMILES for ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium is CC[NH+](CC(=O)NC(C)C)CC(=O)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
The InChIKey is YKJNNZOWZOEHNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N4O3S/c1-4-20(12-16(23)19-14(2)3)13-17(24)21-7-9-22(10-8-21)18(25)15-6-5-11-26-15/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,19,23)/p+1.
What are the key properties of ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium has a molecular weight of 381.52 g/mol, XLogP of -0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium is sourced from PubChem (CID 8557198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).