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

C26H33FN2O4S — CID 118232499

IUPACN-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide
SMILESCC(=O)NCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C26H33FN2O4S/c1-19-8-11-25(21-6-4-3-5-7-21)34(31,32)29(19)17-22-9-10-23(16-24(22)27)26(18-28-20(2)30)12-14-33-15-13-26/h3-7,9-10,16,19,25H,8,11-15,17-18H2,1-2H3,(H,28,30)/t19-,25+/m0/s1
InChIKeyILDNFQRDEQNQQS-UQBPGWFLSA-N
MW488.63 g/mol
LogP4.07
Rot. Bonds6

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

N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide (PubChem CID 118232499) has the molecular formula C26H33FN2O4S and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide
PubChem CID118232499
Molecular FormulaC26H33FN2O4S
Molecular Weight488.63 g/mol
Exact Mass488.21
IUPAC NameN-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide
SMILESCC(=O)NCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C26H33FN2O4S/c1-19-8-11-25(21-6-4-3-5-7-21)34(31,32)29(19)17-22-9-10-23(16-24(22)27)26(18-28-20(2)30)12-14-33-15-13-26/h3-7,9-10,16,19,25H,8,11-15,17-18H2,1-2H3,(H,28,30)/t19-,25+/m0/s1
InChIKeyILDNFQRDEQNQQS-UQBPGWFLSA-N
XLogP4.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide?
The IUPAC name of N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide (CID 118232499) is N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide is CC(=O)NCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide?
The InChIKey is ILDNFQRDEQNQQS-UQBPGWFLSA-N. The full InChI is InChI=1S/C26H33FN2O4S/c1-19-8-11-25(21-6-4-3-5-7-21)34(31,32)29(19)17-22-9-10-23(16-24(22)27)26(18-28-20(2)30)12-14-33-15-13-26/h3-7,9-10,16,19,25H,8,11-15,17-18H2,1-2H3,(H,28,30)/t19-,25+/m0/s1.
What are the key properties of N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide?
N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide has a molecular weight of 488.63 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl]acetamide is sourced from PubChem (CID 118232499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).