N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide

C33H40N4O3S2 — CID 4934530

IUPACN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H40N4O3S2/c38-31(21-16-26-10-4-1-5-11-26)35-33(41)34-29-17-19-30(20-18-29)42(39,40)37-24-22-36(23-25-37)32(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h2-3,6-9,12-15,17-20,26,32H,1,4-5,10-11,16,21-25H2,(H2,34,35,38,41)
InChIKeyWPIBEJAMGXTKJE-UHFFFAOYSA-N
MW604.84 g/mol
LogP5.96
Rot. Bonds9

About N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide (PubChem CID 4934530) has the molecular formula C33H40N4O3S2 and a molecular weight of 604.84 g/mol. Its IUPAC name is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide
PubChem CID4934530
Molecular FormulaC33H40N4O3S2
Molecular Weight604.84 g/mol
Exact Mass604.25
IUPAC NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H40N4O3S2/c38-31(21-16-26-10-4-1-5-11-26)35-33(41)34-29-17-19-30(20-18-29)42(39,40)37-24-22-36(23-25-37)32(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h2-3,6-9,12-15,17-20,26,32H,1,4-5,10-11,16,21-25H2,(H2,34,35,38,41)
InChIKeyWPIBEJAMGXTKJE-UHFFFAOYSA-N
XLogP5.96
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4946590
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4946637
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide
CID 54784856
2-cyclopentyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 54786281
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
CID 17233725
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
3-cyclohexyl-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]propanamide
CID 4934343
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253
N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 17188061
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide?
The IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide (CID 4934530) is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide?
The canonical SMILES for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide is O=C(CCC1CCCCC1)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide?
The InChIKey is WPIBEJAMGXTKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3S2/c38-31(21-16-26-10-4-1-5-11-26)35-33(41)34-29-17-19-30(20-18-29)42(39,40)37-24-22-36(23-25-37)32(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h2-3,6-9,12-15,17-20,26,32H,1,4-5,10-11,16,21-25H2,(H2,34,35,38,41).
What are the key properties of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide?
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide has a molecular weight of 604.84 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 4934530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).