[4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

C27H28N4O3S — CID 6699147

IUPAC[4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESNCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ncn[nH]4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C27H28N4O3S/c28-14-19-3-1-4-21(11-19)22-5-2-6-23(12-22)26-33-24(16-35-27-29-17-30-31-27)13-25(34-26)20-9-7-18(15-32)8-10-20/h1-12,17,24-26,32H,13-16,28H2,(H,29,30,31)/t24-,25+,26+/m1/s1
InChIKeyWLIABYOGCJDTQD-ZNZIZOMTSA-N
MW488.61 g/mol
LogP4.76
Rot. Bonds8

About [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6699147) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6699147
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name[4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESNCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ncn[nH]4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
InChIInChI=1S/C27H28N4O3S/c28-14-19-3-1-4-21(11-19)22-5-2-6-23(12-22)26-33-24(16-35-27-29-17-30-31-27)13-25(34-26)20-9-7-18(15-32)8-10-20/h1-12,17,24-26,32H,13-16,28H2,(H,29,30,31)/t24-,25+,26+/m1/s1
InChIKeyWLIABYOGCJDTQD-ZNZIZOMTSA-N
XLogP4.76
TPSA106.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6679508
4-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 4598297
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4171826
2-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6693620
methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 4199051
prop-2-enyl N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6699104
[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 4173949
5-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6672650
[4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6694641
4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6699071
N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 6672624
N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 6672625

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (CID 6699147) is [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ncn[nH]4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.
What is the InChIKey of [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is WLIABYOGCJDTQD-ZNZIZOMTSA-N. The full InChI is InChI=1S/C27H28N4O3S/c28-14-19-3-1-4-21(11-19)22-5-2-6-23(12-22)26-33-24(16-35-27-29-17-30-31-27)13-25(34-26)20-9-7-18(15-32)8-10-20/h1-12,17,24-26,32H,13-16,28H2,(H,29,30,31)/t24-,25+,26+/m1/s1.
What are the key properties of [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 488.61 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6699147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).