methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate

C27H33FN2O5S — CID 129114888

IUPACmethyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCN(C(C)=O)CC1
InChIInChI=1S/C27H33FN2O5S/c1-19-9-12-25(21-7-5-4-6-8-21)36(33,34)30(19)18-22-10-11-23(17-24(22)28)27(26(32)35-3)13-15-29(16-14-27)20(2)31/h4-8,10-11,17,19,25H,9,12-16,18H2,1-3H3/t19-,25+/m0/s1
InChIKeyWXKNHQHPXSBVSF-UQBPGWFLSA-N
MW516.64 g/mol
LogP3.93
Rot. Bonds5

About methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate

methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate (PubChem CID 129114888) has the molecular formula C27H33FN2O5S and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate
PubChem CID129114888
Molecular FormulaC27H33FN2O5S
Molecular Weight516.64 g/mol
Exact Mass516.21
IUPAC Namemethyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCN(C(C)=O)CC1
InChIInChI=1S/C27H33FN2O5S/c1-19-9-12-25(21-7-5-4-6-8-21)36(33,34)30(19)18-22-10-11-23(17-24(22)28)27(26(32)35-3)13-15-29(16-14-27)20(2)31/h4-8,10-11,17,19,25H,9,12-16,18H2,1-3H3/t19-,25+/m0/s1
InChIKeyWXKNHQHPXSBVSF-UQBPGWFLSA-N
XLogP3.93
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate?
The IUPAC name of 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) is methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate is COC(=O)C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCN(C(C)=O)CC1.
What is the InChIKey of methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate?
The InChIKey is WXKNHQHPXSBVSF-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H33FN2O5S/c1-19-9-12-25(21-7-5-4-6-8-21)36(33,34)30(19)18-22-10-11-23(17-24(22)28)27(26(32)35-3)13-15-29(16-14-27)20(2)31/h4-8,10-11,17,19,25H,9,12-16,18H2,1-3H3/t19-,25+/m0/s1.
What are the key properties of methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate?
methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 129114888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).