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

C29H39FN2O4S — CID 118232526

IUPACN-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(C)(C)C)CCOCC2)cc1F
InChIInChI=1S/C29H39FN2O4S/c1-21-10-13-26(22-8-6-5-7-9-22)37(34,35)32(21)19-23-11-12-24(18-25(23)30)29(14-16-36-17-15-29)27(33)31-20-28(2,3)4/h5-9,11-12,18,21,26H,10,13-17,19-20H2,1-4H3,(H,31,33)/t21-,26+/m0/s1
InChIKeyIXJDKPIBOVDKHX-HFZDXXHNSA-N
MW530.71 g/mol
LogP5.09
Rot. Bonds6

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

N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (PubChem CID 118232526) has the molecular formula C29H39FN2O4S and a molecular weight of 530.71 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
PubChem CID118232526
Molecular FormulaC29H39FN2O4S
Molecular Weight530.71 g/mol
Exact Mass530.26
IUPAC NameN-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(C)(C)C)CCOCC2)cc1F
InChIInChI=1S/C29H39FN2O4S/c1-21-10-13-26(22-8-6-5-7-9-22)37(34,35)32(21)19-23-11-12-24(18-25(23)30)29(14-16-36-17-15-29)27(33)31-20-28(2,3)4/h5-9,11-12,18,21,26H,10,13-17,19-20H2,1-4H3,(H,31,33)/t21-,26+/m0/s1
InChIKeyIXJDKPIBOVDKHX-HFZDXXHNSA-N
XLogP5.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The IUPAC name of 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) is N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(C)(C)C)CCOCC2)cc1F.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The InChIKey is IXJDKPIBOVDKHX-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H39FN2O4S/c1-21-10-13-26(22-8-6-5-7-9-22)37(34,35)32(21)19-23-11-12-24(18-25(23)30)29(14-16-36-17-15-29)27(33)31-20-28(2,3)4/h5-9,11-12,18,21,26H,10,13-17,19-20H2,1-4H3,(H,31,33)/t21-,26+/m0/s1.
What are the key properties of N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 118232526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).