N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide

C36H34N4O3S2 — CID 4946590

IUPACN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H34N4O3S2/c41-34(26-30-16-9-15-27-10-7-8-17-33(27)30)38-36(44)37-31-18-20-32(21-19-31)45(42,43)40-24-22-39(23-25-40)35(28-11-3-1-4-12-28)29-13-5-2-6-14-29/h1-21,35H,22-26H2,(H2,37,38,41,44)
InChIKeyARHUVNLELDSRJS-UHFFFAOYSA-N
MW634.83 g/mol
LogP5.99
Rot. Bonds8

About N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide

N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide (PubChem CID 4946590) has the molecular formula C36H34N4O3S2 and a molecular weight of 634.83 g/mol. Its IUPAC name is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
PubChem CID4946590
Molecular FormulaC36H34N4O3S2
Molecular Weight634.83 g/mol
Exact Mass634.21
IUPAC NameN-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C36H34N4O3S2/c41-34(26-30-16-9-15-27-10-7-8-17-33(27)30)38-36(44)37-31-18-20-32(21-19-31)45(42,43)40-24-22-39(23-25-40)35(28-11-3-1-4-12-28)29-13-5-2-6-14-29/h1-21,35H,22-26H2,(H2,37,38,41,44)
InChIKeyARHUVNLELDSRJS-UHFFFAOYSA-N
XLogP5.99
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.83
LogP ≤ 55.99
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-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778586
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]adamantane-1-carboxamide
CID 54784856
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-naphthalen-2-yloxyacetamide
CID 4946367
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393487
N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17205199
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393539

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide (CID 4946590) is N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)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]-2-naphthalen-1-ylacetamide?
The InChIKey is ARHUVNLELDSRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3S2/c41-34(26-30-16-9-15-27-10-7-8-17-33(27)30)38-36(44)37-31-18-20-32(21-19-31)45(42,43)40-24-22-39(23-25-40)35(28-11-3-1-4-12-28)29-13-5-2-6-14-29/h1-21,35H,22-26H2,(H2,37,38,41,44).
What are the key properties of N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide has a molecular weight of 634.83 g/mol, XLogP of 5.99, 8 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]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 4946590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).