phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate

C28H25N3O3S — CID 18790523

IUPACphenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
SMILESO=C(CSc1ccnc2ccccc12)c1ccc(N2CCN(C(=O)Oc3ccccc3)CC2)cc1
InChIInChI=1S/C28H25N3O3S/c32-26(20-35-27-14-15-29-25-9-5-4-8-24(25)27)21-10-12-22(13-11-21)30-16-18-31(19-17-30)28(33)34-23-6-2-1-3-7-23/h1-15H,16-20H2
InChIKeyUQIIMKOPNNPYMX-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.53
Rot. Bonds6

About phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate

phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate (PubChem CID 18790523) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
PubChem CID18790523
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Namephenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
SMILESO=C(CSc1ccnc2ccccc12)c1ccc(N2CCN(C(=O)Oc3ccccc3)CC2)cc1
InChIInChI=1S/C28H25N3O3S/c32-26(20-35-27-14-15-29-25-9-5-4-8-24(25)27)21-10-12-22(13-11-21)30-16-18-31(19-17-30)28(33)34-23-6-2-1-3-7-23/h1-15H,16-20H2
InChIKeyUQIIMKOPNNPYMX-UHFFFAOYSA-N
XLogP5.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
CID 15458327
ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
CID 18790566
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate
CID 54240677
1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone
CID 18790524
N-[4-(azepan-1-yl)phenyl]-2-quinolin-4-ylsulfanylacetamide
CID 56583690
1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone
CID 18790583
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
2-quinolin-4-ylsulfanylacetohydrazide
CID 57355260
phenyl 4-pyrazolo[1,5-a]pyrimidin-7-ylpiperazine-1-carboxylate
CID 110874085
phenyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 51278531
phenyl 4-[2-(4-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366380
phenyl 4-(4-pyrrol-1-ylbenzoyl)piperazine-1-carboxylate
CID 110347064

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate (CID 18790523) is phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate is O=C(CSc1ccnc2ccccc12)c1ccc(N2CCN(C(=O)Oc3ccccc3)CC2)cc1.
What is the InChIKey of phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
The InChIKey is UQIIMKOPNNPYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c32-26(20-35-27-14-15-29-25-9-5-4-8-24(25)27)21-10-12-22(13-11-21)30-16-18-31(19-17-30)28(33)34-23-6-2-1-3-7-23/h1-15H,16-20H2.
What are the key properties of phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate?
phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 18790523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).