N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide

C23H27ClN4O2S — CID 3933059

IUPACN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2Cl)CC1
InChIInChI=1S/C23H27ClN4O2S/c1-16(2)22(30)28-12-10-27(11-13-28)20-9-8-18(15-19(20)24)25-23(31)26-21(29)14-17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H2,25,26,29,31)
InChIKeySXYYDULIGSHLHK-UHFFFAOYSA-N
MW459.02 g/mol
LogP3.70
Rot. Bonds5

About N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide

N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 3933059) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide
PubChem CID3933059
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2Cl)CC1
InChIInChI=1S/C23H27ClN4O2S/c1-16(2)22(30)28-12-10-27(11-13-28)20-9-8-18(15-19(20)24)25-23(31)26-21(29)14-17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H2,25,26,29,31)
InChIKeySXYYDULIGSHLHK-UHFFFAOYSA-N
XLogP3.70
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 53.70
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-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4010139
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 979626
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 3953714
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3908527
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 4222136
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17317550
3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 3333717
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 2997299
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17317531
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,2-diphenylpropanamide
CID 3558891

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide (CID 3933059) is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide is CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is SXYYDULIGSHLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-16(2)22(30)28-12-10-27(11-13-28)20-9-8-18(15-19(20)24)25-23(31)26-21(29)14-17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3,(H2,25,26,29,31).
What are the key properties of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 459.02 g/mol, XLogP of 3.70, 5 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-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 3933059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).