[4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane

C27H34ClNO2S — CID 170958152

IUPAC[4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane
SMILESCS(=O)(=C1CCC1)c1ccc(OC[C@@H]2CCCN(C3CCc4ccc(Cl)cc4C3)C2)cc1
InChIInChI=1S/C27H34ClNO2S/c1-32(30,26-5-2-6-26)27-13-11-25(12-14-27)31-19-20-4-3-15-29(18-20)24-10-8-21-7-9-23(28)16-22(21)17-24/h7,9,11-14,16,20,24H,2-6,8,10,15,17-19H2,1H3/t20-,24?,32?/m1/s1
InChIKeyCOOUCIARGLJPQO-PFWRVHRGSA-N
MW472.09 g/mol
LogP5.62
Rot. Bonds5

About [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane

[4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane (PubChem CID 170958152) has the molecular formula C27H34ClNO2S and a molecular weight of 472.09 g/mol. Its IUPAC name is [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane
PubChem CID170958152
Molecular FormulaC27H34ClNO2S
Molecular Weight472.09 g/mol
Exact Mass471.20
IUPAC Name[4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane
SMILESCS(=O)(=C1CCC1)c1ccc(OC[C@@H]2CCCN(C3CCc4ccc(Cl)cc4C3)C2)cc1
InChIInChI=1S/C27H34ClNO2S/c1-32(30,26-5-2-6-26)27-13-11-25(12-14-27)31-19-20-4-3-15-29(18-20)24-10-8-21-7-9-23(28)16-22(21)17-24/h7,9,11-14,16,20,24H,2-6,8,10,15,17-19H2,1H3/t20-,24?,32?/m1/s1
InChIKeyCOOUCIARGLJPQO-PFWRVHRGSA-N
XLogP5.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.09
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane with MolForge

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Related Compounds

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(6S)-3-chloro-6-[(2R,4S)-2-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
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N-[[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane?
The IUPAC name of [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane (CID 170958152) is [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane?
The canonical SMILES for [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane is CS(=O)(=C1CCC1)c1ccc(OC[C@@H]2CCCN(C3CCc4ccc(Cl)cc4C3)C2)cc1.
What is the InChIKey of [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane?
The InChIKey is COOUCIARGLJPQO-PFWRVHRGSA-N. The full InChI is InChI=1S/C27H34ClNO2S/c1-32(30,26-5-2-6-26)27-13-11-25(12-14-27)31-19-20-4-3-15-29(18-20)24-10-8-21-7-9-23(28)16-22(21)17-24/h7,9,11-14,16,20,24H,2-6,8,10,15,17-19H2,1H3/t20-,24?,32?/m1/s1.
What are the key properties of [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane?
[4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane has a molecular weight of 472.09 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R)-1-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-3-yl]methoxy]phenyl]-cyclobutylidene-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 170958152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).