2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone

C24H26N2O10S — CID 141402829

IUPAC2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone
SMILES[2H]C(=O)COC[C@H]1OC(Nc2ncc(C(=O)c3ccccc3)s2)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O
InChIInChI=1S/C24H26N2O10S/c27-6-10-32-15-17-20(33-11-7-28)21(34-12-8-29)22(35-13-9-30)23(36-17)26-24-25-14-18(37-24)19(31)16-4-2-1-3-5-16/h1-9,14,17,20-23H,10-13,15H2,(H,25,26)/t17-,20-,21+,22+,23?/m1/s1/i6D,7D,8D,9D
InChIKeyNHMHNXLUNHUVJK-RZIDVELTSA-N
MW538.57 g/mol
LogP0.48
Rot. Bonds17

About 2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone

2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone (PubChem CID 141402829) has the molecular formula C24H26N2O10S and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone.

Molecular Properties

Compound Name2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone
PubChem CID141402829
Molecular FormulaC24H26N2O10S
Molecular Weight538.57 g/mol
Exact Mass538.16
IUPAC Name2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone
SMILES[2H]C(=O)COC[C@H]1OC(Nc2ncc(C(=O)c3ccccc3)s2)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O
InChIInChI=1S/C24H26N2O10S/c27-6-10-32-15-17-20(33-11-7-28)21(34-12-8-29)22(35-13-9-30)23(36-17)26-24-25-14-18(37-24)19(31)16-4-2-1-3-5-16/h1-9,14,17,20-23H,10-13,15H2,(H,25,26)/t17-,20-,21+,22+,23?/m1/s1/i6D,7D,8D,9D
InChIKeyNHMHNXLUNHUVJK-RZIDVELTSA-N
XLogP0.48
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 141402824
argon;phenyl-[2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
CID 158841854
[(3R,5R,6S)-3,4,5-triacetyloxy-6-[[5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate
CID 118265059
naphthalen-2-yl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
CID 71746043
(2-anilino-1,3-thiazol-5-yl)-phenylmethanone
CID 1482526
argon;(4-methylphenyl)-[2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
CID 157402421
N-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzamide
CID 132990345
methyl 4-[3-chloro-4-[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]oxyphenyl]benzoate
CID 141412819
[2-(2-methylanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 87869649
2-[(2-phenylcyclopropyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80570912
1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone
CID 141402825
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone?
The IUPAC name of 2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone (CID 141402829) is 2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone.
What is the SMILES notation for 2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone?
The canonical SMILES for 2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone is [2H]C(=O)COC[C@H]1OC(Nc2ncc(C(=O)c3ccccc3)s2)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O.
What is the InChIKey of 2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone?
The InChIKey is NHMHNXLUNHUVJK-RZIDVELTSA-N. The full InChI is InChI=1S/C24H26N2O10S/c27-6-10-32-15-17-20(33-11-7-28)21(34-12-8-29)22(35-13-9-30)23(36-17)26-24-25-14-18(37-24)19(31)16-4-2-1-3-5-16/h1-9,14,17,20-23H,10-13,15H2,(H,25,26)/t17-,20-,21+,22+,23?/m1/s1/i6D,7D,8D,9D.
What are the key properties of 2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone?
2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone has a molecular weight of 538.57 g/mol, XLogP of 0.48, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4S,5S)-6-[(5-benzoyl-1,3-thiazol-2-yl)amino]-3,4,5-tris(2-deuterio-2-oxoethoxy)oxan-2-yl]methoxy]-1-deuterioethanone is sourced from PubChem (CID 141402829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).