ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate

C27H33N5O6S — CID 43914650

IUPACethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate
SMILESCCOC(=O)c1cc(NC(=S)NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1
InChIInChI=1S/C27H33N5O6S/c1-3-38-26(34)21-17-20(5-7-22(21)31-12-14-37-15-13-31)28-27(39)29-25(33)19-4-6-23(24(16-19)32(35)36)30-10-8-18(2)9-11-30/h4-7,16-18H,3,8-15H2,1-2H3,(H2,28,29,33,39)
InChIKeyCFVHBWOWXXLMIQ-UHFFFAOYSA-N
MW555.66 g/mol
LogP3.97
Rot. Bonds7

About ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate

ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate (PubChem CID 43914650) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Nameethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate
PubChem CID43914650
Molecular FormulaC27H33N5O6S
Molecular Weight555.66 g/mol
Exact Mass555.22
IUPAC Nameethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate
SMILESCCOC(=O)c1cc(NC(=S)NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1
InChIInChI=1S/C27H33N5O6S/c1-3-38-26(34)21-17-20(5-7-22(21)31-12-14-37-15-13-31)28-27(39)29-25(33)19-4-6-23(24(16-19)32(35)36)30-10-8-18(2)9-11-30/h4-7,16-18H,3,8-15H2,1-2H3,(H2,28,29,33,39)
InChIKeyCFVHBWOWXXLMIQ-UHFFFAOYSA-N
XLogP3.97
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4909958
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
4-(4-methylpiperidin-1-yl)-N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 43913908
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22779251
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 54860042
ethyl 5-[(3,4-dimethylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4903199
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate?
The IUPAC name of ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate (CID 43914650) is ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate is CCOC(=O)c1cc(NC(=S)NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1.
What is the InChIKey of ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate?
The InChIKey is CFVHBWOWXXLMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-3-38-26(34)21-17-20(5-7-22(21)31-12-14-37-15-13-31)28-27(39)29-25(33)19-4-6-23(24(16-19)32(35)36)30-10-8-18(2)9-11-30/h4-7,16-18H,3,8-15H2,1-2H3,(H2,28,29,33,39).
What are the key properties of ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate?
ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate has a molecular weight of 555.66 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 43914650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).