N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide

C32H30Cl2N4OS — CID 3965357

IUPACN-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30Cl2N4OS/c33-27-14-8-7-13-25(27)22-37-17-19-38(20-18-37)29-16-15-26(21-28(29)34)35-32(40)36-31(39)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,21,30H,17-20,22H2,(H2,35,36,39,40)
InChIKeyIYEQOZXQZRMYKX-UHFFFAOYSA-N
MW589.59 g/mol
LogP6.96
Rot. Bonds7

About N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide

N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide (PubChem CID 3965357) has the molecular formula C32H30Cl2N4OS and a molecular weight of 589.59 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
PubChem CID3965357
Molecular FormulaC32H30Cl2N4OS
Molecular Weight589.59 g/mol
Exact Mass588.15
IUPAC NameN-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30Cl2N4OS/c33-27-14-8-7-13-25(27)22-37-17-19-38(20-18-37)29-16-15-26(21-28(29)34)35-32(40)36-31(39)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,21,30H,17-20,22H2,(H2,35,36,39,40)
InChIKeyIYEQOZXQZRMYKX-UHFFFAOYSA-N
XLogP6.96
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 4648229
2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3961658
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 3322703
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17317624
5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 5139000
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 5026991
3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3334114
2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 1329168
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(2-chlorophenoxy)acetamide
CID 3910276
3-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 3566106

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide (CID 3965357) is N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide is O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is IYEQOZXQZRMYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4OS/c33-27-14-8-7-13-25(27)22-37-17-19-38(20-18-37)29-16-15-26(21-28(29)34)35-32(40)36-31(39)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,21,30H,17-20,22H2,(H2,35,36,39,40).
What are the key properties of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 589.59 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 3965357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).