N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide

C27H32FN3O3S — CID 118232702

IUPACN-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(C#N)(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C27H32FN3O3S/c1-19-8-11-26(21-6-4-3-5-7-21)35(33,34)31(19)17-22-9-10-23(16-25(22)28)27(18-29)14-12-24(13-15-27)30-20(2)32/h3-7,9-10,16,19,24,26H,8,11-15,17H2,1-2H3,(H,30,32)/t19-,24?,26+,27?/m0/s1
InChIKeyINZOELHJSSVONX-VJMXPSCJSA-N
MW497.64 g/mol
LogP4.72
Rot. Bonds5

About N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide

N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide (PubChem CID 118232702) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide
PubChem CID118232702
Molecular FormulaC27H32FN3O3S
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC NameN-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(C#N)(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C27H32FN3O3S/c1-19-8-11-26(21-6-4-3-5-7-21)35(33,34)31(19)17-22-9-10-23(16-25(22)28)27(18-29)14-12-24(13-15-27)30-20(2)32/h3-7,9-10,16,19,24,26H,8,11-15,17H2,1-2H3,(H,30,32)/t19-,24?,26+,27?/m0/s1
InChIKeyINZOELHJSSVONX-VJMXPSCJSA-N
XLogP4.72
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide (CID 118232702) is N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide is CC(=O)NC1CCC(C#N)(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide?
The InChIKey is INZOELHJSSVONX-VJMXPSCJSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-19-8-11-26(21-6-4-3-5-7-21)35(33,34)31(19)17-22-9-10-23(16-25(22)28)27(18-29)14-12-24(13-15-27)30-20(2)32/h3-7,9-10,16,19,24,26H,8,11-15,17H2,1-2H3,(H,30,32)/t19-,24?,26+,27?/m0/s1.
What are the key properties of N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide?
N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide has a molecular weight of 497.64 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclohexyl]acetamide is sourced from PubChem (CID 118232702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).