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

C28H38FN3O4S — CID 129114814

IUPACN-[2-(dimethylamino)ethyl]-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)NCCN(C)C)CCOCC2)cc1F
InChIInChI=1S/C28H38FN3O4S/c1-21-9-12-26(22-7-5-4-6-8-22)37(34,35)32(21)20-23-10-11-24(19-25(23)29)28(13-17-36-18-14-28)27(33)30-15-16-31(2)3/h4-8,10-11,19,21,26H,9,12-18,20H2,1-3H3,(H,30,33)/t21-,26+/m0/s1
InChIKeyONLAGGXHHQRIPN-HFZDXXHNSA-N
MW531.69 g/mol
LogP3.61
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (PubChem CID 129114814) has the molecular formula C28H38FN3O4S and a molecular weight of 531.69 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
PubChem CID129114814
Molecular FormulaC28H38FN3O4S
Molecular Weight531.69 g/mol
Exact Mass531.26
IUPAC NameN-[2-(dimethylamino)ethyl]-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)NCCN(C)C)CCOCC2)cc1F
InChIInChI=1S/C28H38FN3O4S/c1-21-9-12-26(22-7-5-4-6-8-22)37(34,35)32(21)20-23-10-11-24(19-25(23)29)28(13-17-36-18-14-28)27(33)30-15-16-31(2)3/h4-8,10-11,19,21,26H,9,12-18,20H2,1-3H3,(H,30,33)/t21-,26+/m0/s1
InChIKeyONLAGGXHHQRIPN-HFZDXXHNSA-N
XLogP3.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (CID 129114814) is N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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)NCCN(C)C)CCOCC2)cc1F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The InChIKey is ONLAGGXHHQRIPN-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H38FN3O4S/c1-21-9-12-26(22-7-5-4-6-8-22)37(34,35)32(21)20-23-10-11-24(19-25(23)29)28(13-17-36-18-14-28)27(33)30-15-16-31(2)3/h4-8,10-11,19,21,26H,9,12-18,20H2,1-3H3,(H,30,33)/t21-,26+/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
N-[2-(dimethylamino)ethyl]-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 531.69 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-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 129114814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).