4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide

C24H32N2O4S — CID 129115012

IUPAC4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C24H32N2O4S/c1-18-7-12-22(20-5-3-2-4-6-20)31(28,29)26(18)17-19-8-10-21(11-9-19)24(23(25)27)13-15-30-16-14-24/h2-6,8-11,18,22,28-29H,7,12-17H2,1H3,(H2,25,27)/t18-,22+/m0/s1
InChIKeyBUIXGLVUJKYMOQ-PGRDOPGGSA-N
MW444.60 g/mol
LogP4.61
Rot. Bonds5

About 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide

4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (PubChem CID 129115012) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
PubChem CID129115012
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(C(N)=O)CCOCC2)cc1
InChIInChI=1S/C24H32N2O4S/c1-18-7-12-22(20-5-3-2-4-6-20)31(28,29)26(18)17-19-8-10-21(11-9-19)24(23(25)27)13-15-30-16-14-24/h2-6,8-11,18,22,28-29H,7,12-17H2,1H3,(H2,25,27)/t18-,22+/m0/s1
InChIKeyBUIXGLVUJKYMOQ-PGRDOPGGSA-N
XLogP4.61
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide with MolForge

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Related Compounds

8-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 118225391
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanamide
CID 118232466
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-propyloxane-4-carboxamide
CID 118232496
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methoxyethyl)oxane-4-carboxamide
CID 118232497
N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232498
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232500
N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232526
N-(cyanomethyl)-4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232629
2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonyl]amino]acetic acid
CID 118232663
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(2-methylsulfonylethyl)oxane-4-carboxamide
CID 118232664
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 118232665
N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 118232666

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The IUPAC name of 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (CID 129115012) is 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1ccc(C2(C(N)=O)CCOCC2)cc1.
What is the InChIKey of 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The InChIKey is BUIXGLVUJKYMOQ-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-18-7-12-22(20-5-3-2-4-6-20)31(28,29)26(18)17-19-8-10-21(11-9-19)24(23(25)27)13-15-30-16-14-24/h2-6,8-11,18,22,28-29H,7,12-17H2,1H3,(H2,25,27)/t18-,22+/m0/s1.
What are the key properties of 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 129115012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).