N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide

C35H40N4O3S2 — CID 54784856

IUPACN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H40N4O3S2/c40-33(35-22-25-19-26(23-35)21-27(20-25)24-35)37-34(43)36-30-11-13-31(14-12-30)44(41,42)39-17-15-38(16-18-39)32(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-14,25-27,32H,15-24H2,(H2,36,37,40,43)
InChIKeyOXWFARPGFVUYTD-UHFFFAOYSA-N
MW628.86 g/mol
LogP5.81
Rot. Bonds7

About N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54784856) has the molecular formula C35H40N4O3S2 and a molecular weight of 628.86 g/mol. Its IUPAC name is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54784856
Molecular FormulaC35H40N4O3S2
Molecular Weight628.86 g/mol
Exact Mass628.25
IUPAC NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H40N4O3S2/c40-33(35-22-25-19-26(23-35)21-27(20-25)24-35)37-34(43)36-30-11-13-31(14-12-30)44(41,42)39-17-15-38(16-18-39)32(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-14,25-27,32H,15-24H2,(H2,36,37,40,43)
InChIKeyOXWFARPGFVUYTD-UHFFFAOYSA-N
XLogP5.81
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 55.81
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-piperidin-1-ylsulfonylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787521
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4946637
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 4934530
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4946590
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787520
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253
N-(4-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide
CID 3585715
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6235037
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-4-(2-methoxyethoxy)benzamide
CID 17353555
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-chlorophenoxy)propanamide
CID 4932144

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide (CID 54784856) is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is OXWFARPGFVUYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3S2/c40-33(35-22-25-19-26(23-35)21-27(20-25)24-35)37-34(43)36-30-11-13-31(14-12-30)44(41,42)39-17-15-38(16-18-39)32(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-14,25-27,32H,15-24H2,(H2,36,37,40,43).
What are the key properties of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 628.86 g/mol, XLogP of 5.81, 7 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]adamantane-1-carboxamide is sourced from PubChem (CID 54784856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).