N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

C31H31ClN6O5S — CID 43914551

IUPACN-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C31H31ClN6O5S/c32-26-20-23(7-9-28(26)35-12-14-37(15-13-35)29(39)11-6-22-4-2-1-3-5-22)33-31(44)34-30(40)25-21-24(38(41)42)8-10-27(25)36-16-18-43-19-17-36/h1-11,20-21H,12-19H2,(H2,33,34,40,44)/b11-6+
InChIKeyVQIZVKMZCVRBSB-IZZDOVSWSA-N
MW635.15 g/mol
LogP4.57
Rot. Bonds7

About N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 43914551) has the molecular formula C31H31ClN6O5S and a molecular weight of 635.15 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID43914551
Molecular FormulaC31H31ClN6O5S
Molecular Weight635.15 g/mol
Exact Mass634.18
IUPAC NameN-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C31H31ClN6O5S/c32-26-20-23(7-9-28(26)35-12-14-37(15-13-35)29(39)11-6-22-4-2-1-3-5-22)33-31(44)34-30(40)25-21-24(38(41)42)8-10-27(25)36-16-18-43-19-17-36/h1-11,20-21H,12-19H2,(H2,33,34,40,44)/b11-6+
InChIKeyVQIZVKMZCVRBSB-IZZDOVSWSA-N
XLogP4.57
TPSA120.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.15
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide
CID 43914494
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23096101
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 43913566
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21169785
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 23096049
2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913704
2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21170917
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide
CID 43914154

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 43914551) is N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is VQIZVKMZCVRBSB-IZZDOVSWSA-N. The full InChI is InChI=1S/C31H31ClN6O5S/c32-26-20-23(7-9-28(26)35-12-14-37(15-13-35)29(39)11-6-22-4-2-1-3-5-22)33-31(44)34-30(40)25-21-24(38(41)42)8-10-27(25)36-16-18-43-19-17-36/h1-11,20-21H,12-19H2,(H2,33,34,40,44)/b11-6+.
What are the key properties of N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 635.15 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 43914551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).