N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide

C30H29N3O4S — CID 6699524

IUPACN-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C30H29N3O4S/c34-19-22-9-11-23(12-10-22)27-17-26(20-38-30-31-15-4-16-32-30)36-29(37-27)25-13-7-21(8-14-25)18-33-28(35)24-5-2-1-3-6-24/h1-16,26-27,29,34H,17-20H2,(H,33,35)/t26-,27+,29+/m1/s1
InChIKeyBNQMBNZNNXSVLN-XQFUHLNNSA-N
MW527.65 g/mol
LogP5.24
Rot. Bonds9

About N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide

N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 6699524) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide
PubChem CID6699524
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC NameN-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C30H29N3O4S/c34-19-22-9-11-23(12-10-22)27-17-26(20-38-30-31-15-4-16-32-30)36-29(37-27)25-13-7-21(8-14-25)18-33-28(35)24-5-2-1-3-6-24/h1-16,26-27,29,34H,17-20H2,(H,33,35)/t26-,27+,29+/m1/s1
InChIKeyBNQMBNZNNXSVLN-XQFUHLNNSA-N
XLogP5.24
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
CID 4693393
N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6694050
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3303539
1-benzyl-3-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6694046
4-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701611
N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
CID 6676530
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3426725
2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6696232
N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6707452
N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6693984
1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 5223725
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 4597479

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 6699524) is N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide is O=C(NCc1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.
What is the InChIKey of N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The InChIKey is BNQMBNZNNXSVLN-XQFUHLNNSA-N. The full InChI is InChI=1S/C30H29N3O4S/c34-19-22-9-11-23(12-10-22)27-17-26(20-38-30-31-15-4-16-32-30)36-29(37-27)25-13-7-21(8-14-25)18-33-28(35)24-5-2-1-3-6-24/h1-16,26-27,29,34H,17-20H2,(H,33,35)/t26-,27+,29+/m1/s1.
What are the key properties of N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 527.65 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 6699524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).