N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide

C21H17N5O3S — CID 59024005

IUPACN-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide
SMILESO=C(CC1NC(=O)CNC1=O)Nc1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1
InChIInChI=1S/C21H17N5O3S/c27-18(8-15-21(29)22-10-19(28)25-15)24-13-5-12-9-23-26-20(12)14(7-13)17-6-11-3-1-2-4-16(11)30-17/h1-7,9,15H,8,10H2,(H,22,29)(H,23,26)(H,24,27)(H,25,28)
InChIKeyRQTVIPNCVWTREK-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.39
Rot. Bonds4

About N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide

N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide (PubChem CID 59024005) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide
PubChem CID59024005
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide
SMILESO=C(CC1NC(=O)CNC1=O)Nc1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1
InChIInChI=1S/C21H17N5O3S/c27-18(8-15-21(29)22-10-19(28)25-15)24-13-5-12-9-23-26-20(12)14(7-13)17-6-11-3-1-2-4-16(11)30-17/h1-7,9,15H,8,10H2,(H,22,29)(H,23,26)(H,24,27)(H,25,28)
InChIKeyRQTVIPNCVWTREK-UHFFFAOYSA-N
XLogP2.39
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide?
The IUPAC name of N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide (CID 59024005) is N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide.
What is the SMILES notation for N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide?
The canonical SMILES for N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide is O=C(CC1NC(=O)CNC1=O)Nc1cc(-c2cc3ccccc3s2)c2[nH]ncc2c1.
What is the InChIKey of N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide?
The InChIKey is RQTVIPNCVWTREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c27-18(8-15-21(29)22-10-19(28)25-15)24-13-5-12-9-23-26-20(12)14(7-13)17-6-11-3-1-2-4-16(11)30-17/h1-7,9,15H,8,10H2,(H,22,29)(H,23,26)(H,24,27)(H,25,28).
What are the key properties of N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide?
N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide has a molecular weight of 419.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-2-(3,6-dioxopiperazin-2-yl)acetamide is sourced from PubChem (CID 59024005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).