[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol

C22H25N3O3S2 — CID 6679585

IUPAC[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCc1nnc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)OC(c3ccc(CN)cc3)O2)s1
InChIInChI=1S/C22H25N3O3S2/c1-14-24-25-22(30-14)29-13-19-10-20(17-6-4-16(12-26)5-7-17)28-21(27-19)18-8-2-15(11-23)3-9-18/h2-9,19-21,26H,10-13,23H2,1H3/t19-,20+,21?/m0/s1
InChIKeyHSRFMOXNESWXLE-MCOCGALXSA-N
MW443.59 g/mol
LogP4.14
Rot. Bonds7

About [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6679585) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6679585
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCc1nnc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)OC(c3ccc(CN)cc3)O2)s1
InChIInChI=1S/C22H25N3O3S2/c1-14-24-25-22(30-14)29-13-19-10-20(17-6-4-16(12-26)5-7-17)28-21(27-19)18-8-2-15(11-23)3-9-18/h2-9,19-21,26H,10-13,23H2,1H3/t19-,20+,21?/m0/s1
InChIKeyHSRFMOXNESWXLE-MCOCGALXSA-N
XLogP4.14
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6700623
N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6695129
ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 6695141
1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6706625
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6683728
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 3509549
2,2,2-trichloro-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6695104
N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6695179
8-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6673643
2-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6695159
N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6706612
[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6699741

Frequently Asked Questions

What is the IUPAC name of [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6679585) is [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is Cc1nnc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)OC(c3ccc(CN)cc3)O2)s1.
What is the InChIKey of [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is HSRFMOXNESWXLE-MCOCGALXSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-24-25-22(30-14)29-13-19-10-20(17-6-4-16(12-26)5-7-17)28-21(27-19)18-8-2-15(11-23)3-9-18/h2-9,19-21,26H,10-13,23H2,1H3/t19-,20+,21?/m0/s1.
What are the key properties of [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 443.59 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6679585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).