N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C22H21N5O5S2 — CID 17113804

IUPACN-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C22H21N5O5S2/c1-31-16-5-2-14(3-6-16)17-13-34-22(23-17)25-21(33)24-20(28)15-4-7-18(19(12-15)27(29)30)26-8-10-32-11-9-26/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,28,33)
InChIKeyFDXFFXKQLBURLT-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.69
Rot. Bonds6

About N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17113804) has the molecular formula C22H21N5O5S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17113804
Molecular FormulaC22H21N5O5S2
Molecular Weight499.57 g/mol
Exact Mass499.10
IUPAC NameN-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C22H21N5O5S2/c1-31-16-5-2-14(3-6-16)17-13-34-22(23-17)25-21(33)24-20(28)15-4-7-18(19(12-15)27(29)30)26-8-10-32-11-9-26/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,28,33)
InChIKeyFDXFFXKQLBURLT-UHFFFAOYSA-N
XLogP3.69
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.69
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

4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 17110860
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 23849526
N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114137
4-morpholin-4-yl-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 5214969
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17104527
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17115047
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17113804) is N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is FDXFFXKQLBURLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S2/c1-31-16-5-2-14(3-6-16)17-13-34-22(23-17)25-21(33)24-20(28)15-4-7-18(19(12-15)27(29)30)26-8-10-32-11-9-26/h2-7,12-13H,8-11H2,1H3,(H2,23,24,25,28,33).
What are the key properties of N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 499.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17113804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).