ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate

C27H29F3N2O3S2 — CID 154712500

IUPACethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(c3ccccc3)C(C(=O)c3ccc(C(F)(F)F)cc3)=C(SC)S2)CC1
InChIInChI=1S/C27H29F3N2O3S2/c1-3-35-26(34)32-15-13-31(14-16-32)22-17-21(18-7-5-4-6-8-18)23(25(36-2)37-22)24(33)19-9-11-20(12-10-19)27(28,29)30/h4-12,21-22H,3,13-17H2,1-2H3
InChIKeyZIMUDJPEIZCAPV-UHFFFAOYSA-N
MW550.67 g/mol
LogP6.48
Rot. Bonds6

About ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate

ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate (PubChem CID 154712500) has the molecular formula C27H29F3N2O3S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate
PubChem CID154712500
Molecular FormulaC27H29F3N2O3S2
Molecular Weight550.67 g/mol
Exact Mass550.16
IUPAC Nameethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(c3ccccc3)C(C(=O)c3ccc(C(F)(F)F)cc3)=C(SC)S2)CC1
InChIInChI=1S/C27H29F3N2O3S2/c1-3-35-26(34)32-15-13-31(14-16-32)22-17-21(18-7-5-4-6-8-18)23(25(36-2)37-22)24(33)19-9-11-20(12-10-19)27(28,29)30/h4-12,21-22H,3,13-17H2,1-2H3
InChIKeyZIMUDJPEIZCAPV-UHFFFAOYSA-N
XLogP6.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2-Fluoro-4-biphenylyl){1-[(methylthio)acetyl]-3-piperidinyl}methanone
CID 45186642
(6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone
CID 102599576
CID 154711712
CID 154711712
ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate
CID 154711720
(6-methylsulfanyl-2-morpholin-4-yl-4-phenyl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone
CID 154712496
1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 42402852
1-[(3S)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 42402854
4-Biphenylyl{1-[3-(methylthio)propanoyl]-3-piperidinyl}methanone
CID 45240033
Ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate
CID 123397655
Ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate
CID 140741759
3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
CID 42309522
3-methylsulfanyl-1-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
CID 42309527

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate (CID 154712500) is ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CC(c3ccccc3)C(C(=O)c3ccc(C(F)(F)F)cc3)=C(SC)S2)CC1.
What is the InChIKey of ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate?
The InChIKey is ZIMUDJPEIZCAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3S2/c1-3-35-26(34)32-15-13-31(14-16-32)22-17-21(18-7-5-4-6-8-18)23(25(36-2)37-22)24(33)19-9-11-20(12-10-19)27(28,29)30/h4-12,21-22H,3,13-17H2,1-2H3.
What are the key properties of ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate?
ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate has a molecular weight of 550.67 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 154712500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).