N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide

C20H22N6O4S — CID 112810361

IUPACN-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N6O4S/c27-18(22-16-3-1-2-4-17(16)26(29)30)5-6-23-7-9-24(10-8-23)14-15-13-19(28)25-11-12-31-20(25)21-15/h1-4,11-13H,5-10,14H2,(H,22,27)
InChIKeyBOHUVBWNQGFPTP-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.81
Rot. Bonds7

About N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide

N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide (PubChem CID 112810361) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
PubChem CID112810361
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC NameN-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N6O4S/c27-18(22-16-3-1-2-4-17(16)26(29)30)5-6-23-7-9-24(10-8-23)14-15-13-19(28)25-11-12-31-20(25)21-15/h1-4,11-13H,5-10,14H2,(H,22,27)
InChIKeyBOHUVBWNQGFPTP-UHFFFAOYSA-N
XLogP1.81
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 46518147
7-[[4-(5-chloro-2-nitrobenzoyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112800794
7-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60563539
N-(2-chlorophenyl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide
CID 112798956
3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 46518188
N-[4-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carbonyl]phenyl]benzamide
CID 46632626
7-[[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46656294
N-(2,5-dimethylpyrazol-3-yl)-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetamide
CID 112805311
3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 112810324
7-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 79410044
7-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6464319

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide (CID 112810361) is N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide is O=C(CCN1CCN(Cc2cc(=O)n3ccsc3n2)CC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
The InChIKey is BOHUVBWNQGFPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c27-18(22-16-3-1-2-4-17(16)26(29)30)5-6-23-7-9-24(10-8-23)14-15-13-19(28)25-11-12-31-20(25)21-15/h1-4,11-13H,5-10,14H2,(H,22,27).
What are the key properties of N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide?
N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide has a molecular weight of 442.50 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-3-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 112810361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).