ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate

C20H21ClN4O3S — CID 24751017

IUPACethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H21ClN4O3S/c1-2-28-19(27)15-12-16(21)17(22-13-15)24-8-10-25(11-9-24)20(29)23-18(26)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,23,26,29)
InChIKeyXEVZZYBNUICMPS-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.75
Rot. Bonds4

About ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate

ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate (PubChem CID 24751017) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
PubChem CID24751017
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Nameethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H21ClN4O3S/c1-2-28-19(27)15-12-16(21)17(22-13-15)24-8-10-25(11-9-24)20(29)23-18(26)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,23,26,29)
InChIKeyXEVZZYBNUICMPS-UHFFFAOYSA-N
XLogP2.75
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-chloro-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11503687
Ethyl 5-chloro-6-[4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11532836
Ethyl 5-chloro-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11561528
Ethyl 5-chloro-6-[4-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11656053
Ethyl 5-chloro-6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11684524
Ethyl 5-chloro-6-[4-({[(4-fluorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11691323
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 5-chloro-6-(4-{[(3,4-dichlorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751576
Ethyl 5-chloro-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751577
Ethyl 5-chloro-6-(4-{[(4-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751710
Ethyl 5-chloro-6-{4-[(2-naphthylamino)carbonyl]piperazin-1-yl}nicotinate
CID 24751712

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate (CID 24751017) is ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The InChIKey is XEVZZYBNUICMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-2-28-19(27)15-12-16(21)17(22-13-15)24-8-10-25(11-9-24)20(29)23-18(26)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,23,26,29).
What are the key properties of ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate has a molecular weight of 432.93 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzoylcarbamothioyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate is sourced from PubChem (CID 24751017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).