N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide

C21H22N4O3S — CID 7775150

IUPACN'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
SMILESO=C(C[C@H]1Sc2ccccc2NC1=O)NNC(=O)CN1CCCc2ccccc21
InChIInChI=1S/C21H22N4O3S/c26-19(12-18-21(28)22-15-8-2-4-10-17(15)29-18)23-24-20(27)13-25-11-5-7-14-6-1-3-9-16(14)25/h1-4,6,8-10,18H,5,7,11-13H2,(H,22,28)(H,23,26)(H,24,27)/t18-/m1/s1
InChIKeyLMASOINDKRQXJB-GOSISDBHSA-N
MW410.50 g/mol
LogP2.09
Rot. Bonds4

About N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide

N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide (PubChem CID 7775150) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
PubChem CID7775150
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
SMILESO=C(C[C@H]1Sc2ccccc2NC1=O)NNC(=O)CN1CCCc2ccccc21
InChIInChI=1S/C21H22N4O3S/c26-19(12-18-21(28)22-15-8-2-4-10-17(15)29-18)23-24-20(27)13-25-11-5-7-14-6-1-3-9-16(14)25/h1-4,6,8-10,18H,5,7,11-13H2,(H,22,28)(H,23,26)(H,24,27)/t18-/m1/s1
InChIKeyLMASOINDKRQXJB-GOSISDBHSA-N
XLogP2.09
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-piperidin-1-ylacetamide
CID 9271504
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276726
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4779894
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9495359
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-phenylacetohydrazide
CID 7923496
1-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-3-phenylurea
CID 2820270
N-(1-methylpiperidin-4-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 30837864
N-cyclopentyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700634
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 2999626
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
N'-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 24634893

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide?
The IUPAC name of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide (CID 7775150) is N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide.
What is the SMILES notation for N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide?
The canonical SMILES for N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide is O=C(C[C@H]1Sc2ccccc2NC1=O)NNC(=O)CN1CCCc2ccccc21.
What is the InChIKey of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide?
The InChIKey is LMASOINDKRQXJB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-19(12-18-21(28)22-15-8-2-4-10-17(15)29-18)23-24-20(27)13-25-11-5-7-14-6-1-3-9-16(14)25/h1-4,6,8-10,18H,5,7,11-13H2,(H,22,28)(H,23,26)(H,24,27)/t18-/m1/s1.
What are the key properties of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide?
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide has a molecular weight of 410.50 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide is sourced from PubChem (CID 7775150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).