3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C23H27ClN4O3S — CID 5171752

IUPAC3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1Cl
InChIInChI=1S/C23H27ClN4O3S/c1-3-21(29)28-13-11-27(12-14-28)18-8-6-17(7-9-18)25-23(32)26-22(30)16-5-10-20(31-4-2)19(24)15-16/h5-10,15H,3-4,11-14H2,1-2H3,(H2,25,26,30,32)
InChIKeyOWRCIEXYPNWDQZ-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.92
Rot. Bonds6

About 3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 5171752) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID5171752
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Name3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1Cl
InChIInChI=1S/C23H27ClN4O3S/c1-3-21(29)28-13-11-27(12-14-28)18-8-6-17(7-9-18)25-23(32)26-22(30)16-5-10-20(31-4-2)19(24)15-16/h5-10,15H,3-4,11-14H2,1-2H3,(H2,25,26,30,32)
InChIKeyOWRCIEXYPNWDQZ-UHFFFAOYSA-N
XLogP3.92
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17128129
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
4-ethoxy-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 21230245
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17317558
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
3-methyl-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3732443
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3316284
3-bromo-4-ethoxy-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318243
3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 21171837
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 5171752) is 3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is OWRCIEXYPNWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-3-21(29)28-13-11-27(12-14-28)18-8-6-17(7-9-18)25-23(32)26-22(30)16-5-10-20(31-4-2)19(24)15-16/h5-10,15H,3-4,11-14H2,1-2H3,(H2,25,26,30,32).
What are the key properties of 3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 475.01 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 5171752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).