N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide

C22H24N4O4S — CID 24575875

IUPACN-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C22H24N4O4S/c27-19(11-23-20(28)16-2-1-3-17(7-16)26(29)30)25-21-24-18(12-31-21)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,7,12-15H,4-6,8-11H2,(H,23,28)(H,24,25,27)
InChIKeyRAUZCMQGLWLXFG-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.89
Rot. Bonds6

About N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 24575875) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID24575875
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C22H24N4O4S/c27-19(11-23-20(28)16-2-1-3-17(7-16)26(29)30)25-21-24-18(12-31-21)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,7,12-15H,4-6,8-11H2,(H,23,28)(H,24,25,27)
InChIKeyRAUZCMQGLWLXFG-UHFFFAOYSA-N
XLogP3.89
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 99148440
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2123578
3-nitro-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide
CID 26591854
N-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 26679344
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
3-nitro-N-[2-oxo-2-(piperidin-1-ylamino)ethyl]benzamide
CID 9271319
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
3-nitro-N-[2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 27662135
3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4158043
N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 112768614
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 24575875) is N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is RAUZCMQGLWLXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c27-19(11-23-20(28)16-2-1-3-17(7-16)26(29)30)25-21-24-18(12-31-21)22-8-13-4-14(9-22)6-15(5-13)10-22/h1-3,7,12-15H,4-6,8-11H2,(H,23,28)(H,24,25,27).
What are the key properties of N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 440.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 24575875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).