1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide

C27H29F2N3O4S — CID 123851900

IUPAC1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide
SMILESC#CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CCN(C(C)=O)CC2)cc1F
InChIInChI=1S/C27H29F2N3O4S/c1-3-21-9-10-25(19-7-5-4-6-8-19)37(35,36)32(21)17-20-15-24(29)22(16-23(20)28)27(26(30)34)11-13-31(14-12-27)18(2)33/h1,4-8,15-16,21,25H,9-14,17H2,2H3,(H2,30,34)
InChIKeyHMFPATZPRUORBV-UHFFFAOYSA-N
MW529.61 g/mol
LogP3.00
Rot. Bonds5

About 1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide

1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide (PubChem CID 123851900) has the molecular formula C27H29F2N3O4S and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide
PubChem CID123851900
Molecular FormulaC27H29F2N3O4S
Molecular Weight529.61 g/mol
Exact Mass529.18
IUPAC Name1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide
SMILESC#CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CCN(C(C)=O)CC2)cc1F
InChIInChI=1S/C27H29F2N3O4S/c1-3-21-9-10-25(19-7-5-4-6-8-19)37(35,36)32(21)17-20-15-24(29)22(16-23(20)28)27(26(30)34)11-13-31(14-12-27)18(2)33/h1,4-8,15-16,21,25H,9-14,17H2,2H3,(H2,30,34)
InChIKeyHMFPATZPRUORBV-UHFFFAOYSA-N
XLogP3.00
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide
CID 135325935
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
CID 118232769
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate
CID 129114888
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223051
1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone
CID 134430293
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
CID 135325907
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide
CID 72948174
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxycyclobutane-1-carboxamide
CID 129114739
3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one
CID 134430433
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
CID 118223028

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide (CID 123851900) is 1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide is C#CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CCN(C(C)=O)CC2)cc1F.
What is the InChIKey of 1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide?
The InChIKey is HMFPATZPRUORBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4S/c1-3-21-9-10-25(19-7-5-4-6-8-19)37(35,36)32(21)17-20-15-24(29)22(16-23(20)28)27(26(30)34)11-13-31(14-12-27)18(2)33/h1,4-8,15-16,21,25H,9-14,17H2,2H3,(H2,30,34).
What are the key properties of 1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide?
1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]piperidine-4-carboxamide is sourced from PubChem (CID 123851900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).