N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C22H22N6O5S — CID 43044636

IUPACN-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(CNC(=O)c1cccs1)NCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C22H22N6O5S/c29-20(13-25-22(31)19-2-1-11-34-19)24-14-21(30)27-9-7-26(8-10-27)17-3-4-18(28(32)33)16-12-23-6-5-15(16)17/h1-6,11-12H,7-10,13-14H2,(H,24,29)(H,25,31)
InChIKeyHODJKNVODPSXFP-UHFFFAOYSA-N
MW482.52 g/mol
LogP1.40
Rot. Bonds7

About N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 43044636) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID43044636
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC NameN-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(CNC(=O)c1cccs1)NCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C22H22N6O5S/c29-20(13-25-22(31)19-2-1-11-34-19)24-14-21(30)27-9-7-26(8-10-27)17-3-4-18(28(32)33)16-12-23-6-5-15(16)17/h1-6,11-12H,7-10,13-14H2,(H,24,29)(H,25,31)
InChIKeyHODJKNVODPSXFP-UHFFFAOYSA-N
XLogP1.40
TPSA137.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 43044619
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
N-[2-oxo-2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]ethyl]thiophene-2-carboxamide
CID 9037224
N-[2-(4-isoquinolin-4-ylpiperazin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 126780252
N-[2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9271160
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 47048115
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25354746
N-(3-methylphenyl)-2-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 43044624
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 41435100

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 43044636) is N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is O=C(CNC(=O)c1cccs1)NCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is HODJKNVODPSXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c29-20(13-25-22(31)19-2-1-11-34-19)24-14-21(30)27-9-7-26(8-10-27)17-3-4-18(28(32)33)16-12-23-6-5-15(16)17/h1-6,11-12H,7-10,13-14H2,(H,24,29)(H,25,31).
What are the key properties of N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 43044636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).