4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide

C28H23N7O4S — CID 17314823

IUPAC4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H23N7O4S/c36-27(19-8-11-25(26(16-19)35(37)38)33-12-14-39-15-13-33)30-28(40)29-20-9-10-22-23(17-20)32-34(31-22)24-7-3-5-18-4-1-2-6-21(18)24/h1-11,16-17H,12-15H2,(H2,29,30,36,40)
InChIKeyFUYCSXPGIYSXNX-UHFFFAOYSA-N
MW553.60 g/mol
LogP4.45
Rot. Bonds5

About 4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide

4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide (PubChem CID 17314823) has the molecular formula C28H23N7O4S and a molecular weight of 553.60 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide
PubChem CID17314823
Molecular FormulaC28H23N7O4S
Molecular Weight553.60 g/mol
Exact Mass553.15
IUPAC Name4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H23N7O4S/c36-27(19-8-11-25(26(16-19)35(37)38)33-12-14-39-15-13-33)30-28(40)29-20-9-10-22-23(17-20)32-34(31-22)24-7-3-5-18-4-1-2-6-21(18)24/h1-11,16-17H,12-15H2,(H2,29,30,36,40)
InChIKeyFUYCSXPGIYSXNX-UHFFFAOYSA-N
XLogP4.45
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 54860042
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 137066790
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314836
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17111010
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220112
3-nitro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-4-piperidin-1-ylbenzamide
CID 17113753

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide (CID 17314823) is 4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is FUYCSXPGIYSXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O4S/c36-27(19-8-11-25(26(16-19)35(37)38)33-12-14-39-15-13-33)30-28(40)29-20-9-10-22-23(17-20)32-34(31-22)24-7-3-5-18-4-1-2-6-21(18)24/h1-11,16-17H,12-15H2,(H2,29,30,36,40).
What are the key properties of 4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide?
4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 553.60 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 17314823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).