N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide

C29H31ClN4O2S — CID 17317624

IUPACN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1
InChIInChI=1S/C29H31ClN4O2S/c1-2-9-26(35)34-18-16-33(17-19-34)25-15-14-23(20-24(25)30)31-29(37)32-28(36)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-15,20,27H,2,9,16-19H2,1H3,(H2,31,32,36,37)
InChIKeyOXYQRCIEXFRGDV-UHFFFAOYSA-N
MW535.11 g/mol
LogP5.43
Rot. Bonds7

About N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide

N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide (PubChem CID 17317624) has the molecular formula C29H31ClN4O2S and a molecular weight of 535.11 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
PubChem CID17317624
Molecular FormulaC29H31ClN4O2S
Molecular Weight535.11 g/mol
Exact Mass534.19
IUPAC NameN-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1
InChIInChI=1S/C29H31ClN4O2S/c1-2-9-26(35)34-18-16-33(17-19-34)25-15-14-23(20-24(25)30)31-29(37)32-28(36)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-15,20,27H,2,9,16-19H2,1H3,(H2,31,32,36,37)
InChIKeyOXYQRCIEXFRGDV-UHFFFAOYSA-N
XLogP5.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.11
LogP ≤ 55.43
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-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 3965357
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2944003
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
CID 3161538
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317643
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 3633736
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide (CID 17317624) is N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1.
What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is OXYQRCIEXFRGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2S/c1-2-9-26(35)34-18-16-33(17-19-34)25-15-14-23(20-24(25)30)31-29(37)32-28(36)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-15,20,27H,2,9,16-19H2,1H3,(H2,31,32,36,37).
What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide?
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 535.11 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 17317624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).