N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

C18H21N3O4S — CID 86263997

IUPACN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCC(C)(O)c2cc3ccccc3s2)C(=O)C1=O
InChIInChI=1S/C18H21N3O4S/c1-3-20-8-9-21(16(23)15(20)22)17(24)19-11-18(2,25)14-10-12-6-4-5-7-13(12)26-14/h4-7,10,25H,3,8-9,11H2,1-2H3,(H,19,24)
InChIKeyIJGYVXKXVJXCAR-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.51
Rot. Bonds4

About N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (PubChem CID 86263997) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
PubChem CID86263997
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCC(C)(O)c2cc3ccccc3s2)C(=O)C1=O
InChIInChI=1S/C18H21N3O4S/c1-3-20-8-9-21(16(23)15(20)22)17(24)19-11-18(2,25)14-10-12-6-4-5-7-13(12)26-14/h4-7,10,25H,3,8-9,11H2,1-2H3,(H,19,24)
InChIKeyIJGYVXKXVJXCAR-UHFFFAOYSA-N
XLogP1.51
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (CID 86263997) is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NCC(C)(O)c2cc3ccccc3s2)C(=O)C1=O.
What is the InChIKey of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is IJGYVXKXVJXCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-20-8-9-21(16(23)15(20)22)17(24)19-11-18(2,25)14-10-12-6-4-5-7-13(12)26-14/h4-7,10,25H,3,8-9,11H2,1-2H3,(H,19,24).
What are the key properties of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 86263997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).