3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide

C30H32Cl2N4O4S — CID 21171837

IUPAC3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc(OCC)c(Cl)c4)cc3Cl)CC2)cc1
InChIInChI=1S/C30H32Cl2N4O4S/c1-3-17-40-23-9-5-20(6-10-23)29(38)36-15-13-35(14-16-36)26-11-8-22(19-24(26)31)33-30(41)34-28(37)21-7-12-27(39-4-2)25(32)18-21/h5-12,18-19H,3-4,13-17H2,1-2H3,(H2,33,34,37,41)
InChIKeyRRXLAGSSNFEGHD-UHFFFAOYSA-N
MW615.58 g/mol
LogP6.27
Rot. Bonds9

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

3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 21171837) has the molecular formula C30H32Cl2N4O4S and a molecular weight of 615.58 g/mol. Its IUPAC name is 3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
PubChem CID21171837
Molecular FormulaC30H32Cl2N4O4S
Molecular Weight615.58 g/mol
Exact Mass614.15
IUPAC Name3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc(OCC)c(Cl)c4)cc3Cl)CC2)cc1
InChIInChI=1S/C30H32Cl2N4O4S/c1-3-17-40-23-9-5-20(6-10-23)29(38)36-15-13-35(14-16-36)26-11-8-22(19-24(26)31)33-30(41)34-28(37)21-7-12-27(39-4-2)25(32)18-21/h5-12,18-19H,3-4,13-17H2,1-2H3,(H2,33,34,37,41)
InChIKeyRRXLAGSSNFEGHD-UHFFFAOYSA-N
XLogP6.27
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17376506
N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3834228
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 21168713
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17128129
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23101203
2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21167366
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17317558
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17317798

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide (CID 21171837) is 3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc(OCC)c(Cl)c4)cc3Cl)CC2)cc1.
What is the InChIKey of 3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is RRXLAGSSNFEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O4S/c1-3-17-40-23-9-5-20(6-10-23)29(38)36-15-13-35(14-16-36)26-11-8-22(19-24(26)31)33-30(41)34-28(37)21-7-12-27(39-4-2)25(32)18-21/h5-12,18-19H,3-4,13-17H2,1-2H3,(H2,33,34,37,41).
What are the key properties of 3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 615.58 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 21171837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).