3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide

C29H31ClN4O5S — CID 17128129

IUPAC3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)cc1Cl
InChIInChI=1S/C29H31ClN4O5S/c1-4-39-26-10-5-19(17-25(26)30)27(35)32-29(40)31-21-6-8-22(9-7-21)33-11-13-34(14-12-33)28(36)20-15-23(37-2)18-24(16-20)38-3/h5-10,15-18H,4,11-14H2,1-3H3,(H2,31,32,35,40)
InChIKeyJJXNNNAHLAICHW-UHFFFAOYSA-N
MW583.11 g/mol
LogP4.85
Rot. Bonds8

About 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide

3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 17128129) has the molecular formula C29H31ClN4O5S and a molecular weight of 583.11 g/mol. Its IUPAC name is 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
PubChem CID17128129
Molecular FormulaC29H31ClN4O5S
Molecular Weight583.11 g/mol
Exact Mass582.17
IUPAC Name3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)cc1Cl
InChIInChI=1S/C29H31ClN4O5S/c1-4-39-26-10-5-19(17-25(26)30)27(35)32-29(40)31-21-6-8-22(9-7-21)33-11-13-34(14-12-33)28(36)20-15-23(37-2)18-24(16-20)38-3/h5-10,15-18H,4,11-14H2,1-3H3,(H2,31,32,35,40)
InChIKeyJJXNNNAHLAICHW-UHFFFAOYSA-N
XLogP4.85
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.11
LogP ≤ 54.85
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

3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17128107
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 21171837
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17334282
3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334277
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 17092914

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide (CID 17128129) is 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is JJXNNNAHLAICHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5S/c1-4-39-26-10-5-19(17-25(26)30)27(35)32-29(40)31-21-6-8-22(9-7-21)33-11-13-34(14-12-33)28(36)20-15-23(37-2)18-24(16-20)38-3/h5-10,15-18H,4,11-14H2,1-3H3,(H2,31,32,35,40).
What are the key properties of 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 583.11 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 17128129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).