1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone

C20H28N2O6S — CID 71746041

IUPAC1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O6S/c23-8-12-14(24)15(25)16(26)18(28-12)22-19-21-7-13(29-19)17(27)20-4-9-1-10(5-20)3-11(2-9)6-20/h7,9-12,14-16,18,23-26H,1-6,8H2,(H,21,22)/t9?,10?,11?,12-,14-,15+,16+,18+,20?/m1/s1
InChIKeyWHLZFWAHSMACGL-IAOPHSNWSA-N
MW424.52 g/mol
LogP0.75
Rot. Bonds5

About 1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone

1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone (PubChem CID 71746041) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
PubChem CID71746041
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O6S/c23-8-12-14(24)15(25)16(26)18(28-12)22-19-21-7-13(29-19)17(27)20-4-9-1-10(5-20)3-11(2-9)6-20/h7,9-12,14-16,18,23-26H,1-6,8H2,(H,21,22)/t9?,10?,11?,12-,14-,15+,16+,18+,20?/m1/s1
InChIKeyWHLZFWAHSMACGL-IAOPHSNWSA-N
XLogP0.75
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
The IUPAC name of 1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone (CID 71746041) is 1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for 1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for 1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone is O=C(c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
The InChIKey is WHLZFWAHSMACGL-IAOPHSNWSA-N. The full InChI is InChI=1S/C20H28N2O6S/c23-8-12-14(24)15(25)16(26)18(28-12)22-19-21-7-13(29-19)17(27)20-4-9-1-10(5-20)3-11(2-9)6-20/h7,9-12,14-16,18,23-26H,1-6,8H2,(H,21,22)/t9?,10?,11?,12-,14-,15+,16+,18+,20?/m1/s1.
What are the key properties of 1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone has a molecular weight of 424.52 g/mol, XLogP of 0.75, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 71746041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).