N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide

C23H36BrN3O5S — CID 46903707

IUPACN-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1
InChIInChI=1S/C23H36BrN3O5S/c1-17-14-27(18(2)16-28)33(30,31)22-8-7-19(24)13-20(22)32-21(17)15-25(3)23(29)9-12-26-10-5-4-6-11-26/h7-8,13,17-18,21,28H,4-6,9-12,14-16H2,1-3H3/t17-,18-,21+/m0/s1
InChIKeyQFNUSQGYMOISEO-BBTUJRGHSA-N
MW546.53 g/mol
LogP2.55
Rot. Bonds7

About N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide

N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide (PubChem CID 46903707) has the molecular formula C23H36BrN3O5S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide
PubChem CID46903707
Molecular FormulaC23H36BrN3O5S
Molecular Weight546.53 g/mol
Exact Mass545.16
IUPAC NameN-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1
InChIInChI=1S/C23H36BrN3O5S/c1-17-14-27(18(2)16-28)33(30,31)22-8-7-19(24)13-20(22)32-21(17)15-25(3)23(29)9-12-26-10-5-4-6-11-26/h7-8,13,17-18,21,28H,4-6,9-12,14-16H2,1-3H3/t17-,18-,21+/m0/s1
InChIKeyQFNUSQGYMOISEO-BBTUJRGHSA-N
XLogP2.55
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide (CID 46903707) is N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide is C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)CCN1CCCCC1.
What is the InChIKey of N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide?
The InChIKey is QFNUSQGYMOISEO-BBTUJRGHSA-N. The full InChI is InChI=1S/C23H36BrN3O5S/c1-17-14-27(18(2)16-28)33(30,31)22-8-7-19(24)13-20(22)32-21(17)15-25(3)23(29)9-12-26-10-5-4-6-11-26/h7-8,13,17-18,21,28H,4-6,9-12,14-16H2,1-3H3/t17-,18-,21+/m0/s1.
What are the key properties of N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide?
N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide has a molecular weight of 546.53 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 46903707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).