N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide

C27H35ClN4O5S — CID 17317558

IUPACN-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)cc(OCC)c1OCC
InChIInChI=1S/C27H35ClN4O5S/c1-5-24(33)32-13-11-31(12-14-32)21-10-9-19(17-20(21)28)29-27(38)30-26(34)18-15-22(35-6-2)25(37-8-4)23(16-18)36-7-3/h9-10,15-17H,5-8,11-14H2,1-4H3,(H2,29,30,34,38)
InChIKeyAXFJEZCWXFMNMY-UHFFFAOYSA-N
MW563.12 g/mol
LogP4.72
Rot. Bonds10

About N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide

N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide (PubChem CID 17317558) has the molecular formula C27H35ClN4O5S and a molecular weight of 563.12 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
PubChem CID17317558
Molecular FormulaC27H35ClN4O5S
Molecular Weight563.12 g/mol
Exact Mass562.20
IUPAC NameN-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)cc(OCC)c1OCC
InChIInChI=1S/C27H35ClN4O5S/c1-5-24(33)32-13-11-31(12-14-32)21-10-9-19(17-20(21)28)29-27(38)30-26(34)18-15-22(35-6-2)25(37-8-4)23(16-18)36-7-3/h9-10,15-17H,5-8,11-14H2,1-4H3,(H2,29,30,34,38)
InChIKeyAXFJEZCWXFMNMY-UHFFFAOYSA-N
XLogP4.72
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.12
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
CID 17110010
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17317556
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 17117952
3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 21171837

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide (CID 17317558) is N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)cc(OCC)c1OCC.
What is the InChIKey of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The InChIKey is AXFJEZCWXFMNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O5S/c1-5-24(33)32-13-11-31(12-14-32)21-10-9-19(17-20(21)28)29-27(38)30-26(34)18-15-22(35-6-2)25(37-8-4)23(16-18)36-7-3/h9-10,15-17H,5-8,11-14H2,1-4H3,(H2,29,30,34,38).
What are the key properties of N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide has a molecular weight of 563.12 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 17317558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).