2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide

C22H16N6O3S — CID 135953734

IUPAC2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide
SMILESNC(=O)CN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C22H16N6O3S/c23-17(29)11-27-15-7-3-1-5-12(15)22(20(27)31)9-18(30)26-19-13(22)10-24-28(19)21-25-14-6-2-4-8-16(14)32-21/h1-8,10H,9,11H2,(H2,23,29)(H,26,30)/t22-/m0/s1
InChIKeyONBCQUSNPBYMNY-QFIPXVFZSA-N
MW444.48 g/mol
LogP1.94
Rot. Bonds3

About 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide

2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide (PubChem CID 135953734) has the molecular formula C22H16N6O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide
PubChem CID135953734
Molecular FormulaC22H16N6O3S
Molecular Weight444.48 g/mol
Exact Mass444.10
IUPAC Name2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide
SMILESNC(=O)CN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C22H16N6O3S/c23-17(29)11-27-15-7-3-1-5-12(15)22(20(27)31)9-18(30)26-19-13(22)10-24-28(19)21-25-14-6-2-4-8-16(14)32-21/h1-8,10H,9,11H2,(H2,23,29)(H,26,30)/t22-/m0/s1
InChIKeyONBCQUSNPBYMNY-QFIPXVFZSA-N
XLogP1.94
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide?
The IUPAC name of 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide (CID 135953734) is 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide.
What is the SMILES notation for 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide?
The canonical SMILES for 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide is NC(=O)CN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2ccccc21.
What is the InChIKey of 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide?
The InChIKey is ONBCQUSNPBYMNY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H16N6O3S/c23-17(29)11-27-15-7-3-1-5-12(15)22(20(27)31)9-18(30)26-19-13(22)10-24-28(19)21-25-14-6-2-4-8-16(14)32-21/h1-8,10H,9,11H2,(H2,23,29)(H,26,30)/t22-/m0/s1.
What are the key properties of 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide?
2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide has a molecular weight of 444.48 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-(1,3-benzothiazol-2-yl)-2',6-dioxospiro[5,7-dihydropyrazolo[5,4-b]pyridine-4,3'-indole]-1'-yl]acetamide is sourced from PubChem (CID 135953734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).