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

C19H26N2O6S — CID 163939279

IUPAC1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(N[C@@H]2OC(O)[C@H](O)C(CO)O2)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2O6S/c22-8-12-14(23)16(25)27-18(26-12)21-17-20-7-13(28-17)15(24)19-4-9-1-10(5-19)3-11(2-9)6-19/h7,9-12,14,16,18,22-23,25H,1-6,8H2,(H,20,21)/t9?,10?,11?,12?,14-,16?,18+,19?/m1/s1
InChIKeyRPOVECKBBZXVKI-LYWUERSESA-N
MW410.49 g/mol
LogP1.32
Rot. Bonds5

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

1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone (PubChem CID 163939279) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
PubChem CID163939279
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(N[C@@H]2OC(O)[C@H](O)C(CO)O2)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2O6S/c22-8-12-14(23)16(25)27-18(26-12)21-17-20-7-13(28-17)15(24)19-4-9-1-10(5-19)3-11(2-9)6-19/h7,9-12,14,16,18,22-23,25H,1-6,8H2,(H,20,21)/t9?,10?,11?,12?,14-,16?,18+,19?/m1/s1
InChIKeyRPOVECKBBZXVKI-LYWUERSESA-N
XLogP1.32
TPSA121.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
The IUPAC name of 1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone (CID 163939279) is 1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for 1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for 1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone is O=C(c1cnc(N[C@@H]2OC(O)[C@H](O)C(CO)O2)s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
The InChIKey is RPOVECKBBZXVKI-LYWUERSESA-N. The full InChI is InChI=1S/C19H26N2O6S/c22-8-12-14(23)16(25)27-18(26-12)21-17-20-7-13(28-17)15(24)19-4-9-1-10(5-19)3-11(2-9)6-19/h7,9-12,14,16,18,22-23,25H,1-6,8H2,(H,20,21)/t9?,10?,11?,12?,14-,16?,18+,19?/m1/s1.
What are the key properties of 1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone?
1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone has a molecular weight of 410.49 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 163939279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).