[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

C29H31N3O3S2 — CID 6689541

IUPAC[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
SMILESCc1nnc(SC[C@@H]2O[C@H](c3cccc(-c4cccc(CN)c4)c3)OC(c3ccc(CO)cc3)[C@@H]2C)s1
InChIInChI=1S/C29H31N3O3S2/c1-18-26(17-36-29-32-31-19(2)37-29)34-28(35-27(18)22-11-9-20(16-33)10-12-22)25-8-4-7-24(14-25)23-6-3-5-21(13-23)15-30/h3-14,18,26-28,33H,15-17,30H2,1-2H3/t18-,26+,27?,28+/m1/s1
InChIKeyMESCDSLVRUHEBM-VCAGSELQSA-N
MW533.72 g/mol
LogP6.05
Rot. Bonds8

About [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

[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 (PubChem CID 6689541) has the molecular formula C29H31N3O3S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6689541
Molecular FormulaC29H31N3O3S2
Molecular Weight533.72 g/mol
Exact Mass533.18
IUPAC Name[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
SMILESCc1nnc(SC[C@@H]2O[C@H](c3cccc(-c4cccc(CN)c4)c3)OC(c3ccc(CO)cc3)[C@@H]2C)s1
InChIInChI=1S/C29H31N3O3S2/c1-18-26(17-36-29-32-31-19(2)37-29)34-28(35-27(18)22-11-9-20(16-33)10-12-22)25-8-4-7-24(14-25)23-6-3-5-21(13-23)15-30/h3-14,18,26-28,33H,15-17,30H2,1-2H3/t18-,26+,27?,28+/m1/s1
InChIKeyMESCDSLVRUHEBM-VCAGSELQSA-N
XLogP6.05
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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
4-[[3-[3-[(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]phenyl]methylamino]-4-oxobutanoic acid
CID 6689553
[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6682650
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
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
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6685359
1-(1-adamantyl)-3-[[3-[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]urea
CID 3601858
ethyl 2-[[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]methylcarbamoylamino]acetate
CID 6683769
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4137421
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
[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6681615
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684211

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nnc(SC[C@@H]2O[C@H](c3cccc(-c4cccc(CN)c4)c3)OC(c3ccc(CO)cc3)[C@@H]2C)s1.
What is the InChIKey of [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?
The InChIKey is MESCDSLVRUHEBM-VCAGSELQSA-N. The full InChI is InChI=1S/C29H31N3O3S2/c1-18-26(17-36-29-32-31-19(2)37-29)34-28(35-27(18)22-11-9-20(16-33)10-12-22)25-8-4-7-24(14-25)23-6-3-5-21(13-23)15-30/h3-14,18,26-28,33H,15-17,30H2,1-2H3/t18-,26+,27?,28+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 533.72 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6689541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).