[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

C23H27N3O3S2 — CID 6683728

IUPAC[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
SMILESCc1nnc(SC[C@H]2O[C@@H](c3ccc(CN)cc3)OC(c3ccc(CO)cc3)[C@H]2C)s1
InChIInChI=1S/C23H27N3O3S2/c1-14-20(13-30-23-26-25-15(2)31-23)28-22(19-9-3-16(11-24)4-10-19)29-21(14)18-7-5-17(12-27)6-8-18/h3-10,14,20-22,27H,11-13,24H2,1-2H3/t14-,20+,21?,22+/m0/s1
InChIKeyUIKGAXNBQSEFBB-VXZDNRIESA-N
MW457.62 g/mol
LogP4.38
Rot. Bonds7

About [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

[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 (PubChem CID 6683728) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6683728
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name[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
SMILESCc1nnc(SC[C@H]2O[C@@H](c3ccc(CN)cc3)OC(c3ccc(CO)cc3)[C@H]2C)s1
InChIInChI=1S/C23H27N3O3S2/c1-14-20(13-30-23-26-25-15(2)31-23)28-22(19-9-3-16(11-24)4-10-19)29-21(14)18-7-5-17(12-27)6-8-18/h3-10,14,20-22,27H,11-13,24H2,1-2H3/t14-,20+,21?,22+/m0/s1
InChIKeyUIKGAXNBQSEFBB-VXZDNRIESA-N
XLogP4.38
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[4-[(2R,4S,5S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6689541
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5150636
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6704426
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6689477
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6683762
1-(1-adamantyl)-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6705544
[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
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6705531
[(2S)-1-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6683732
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3601863
prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 4197932
N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6680240

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nnc(SC[C@H]2O[C@@H](c3ccc(CN)cc3)OC(c3ccc(CO)cc3)[C@H]2C)s1.
What is the InChIKey of [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?
The InChIKey is UIKGAXNBQSEFBB-VXZDNRIESA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-14-20(13-30-23-26-25-15(2)31-23)28-22(19-9-3-16(11-24)4-10-19)29-21(14)18-7-5-17(12-27)6-8-18/h3-10,14,20-22,27H,11-13,24H2,1-2H3/t14-,20+,21?,22+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 457.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6683728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).