1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea

C35H41N3O4S — CID 6682464

IUPAC1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
SMILESC[C@H]1[C@@H](CSc2ccccn2)O[C@@H](c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C35H41N3O4S/c1-22-30(21-43-31-7-2-3-12-36-31)41-33(42-32(22)27-10-8-23(20-39)9-11-27)28-5-4-6-29(16-28)37-34(40)38-35-17-24-13-25(18-35)15-26(14-24)19-35/h2-12,16,22,24-26,30,32-33,39H,13-15,17-21H2,1H3,(H2,37,38,40)/t22-,24?,25?,26?,30+,32+,33+,35?/m0/s1
InChIKeyMLATWSWRTDORHM-OUHVYSCXSA-N
MW599.80 g/mol
LogP7.25
Rot. Bonds8

About 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea

1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6682464) has the molecular formula C35H41N3O4S and a molecular weight of 599.80 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
PubChem CID6682464
Molecular FormulaC35H41N3O4S
Molecular Weight599.80 g/mol
Exact Mass599.28
IUPAC Name1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
SMILESC[C@H]1[C@@H](CSc2ccccn2)O[C@@H](c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C35H41N3O4S/c1-22-30(21-43-31-7-2-3-12-36-31)41-33(42-32(22)27-10-8-23(20-39)9-11-27)28-5-4-6-29(16-28)37-34(40)38-35-17-24-13-25(18-35)15-26(14-24)19-35/h2-12,16,22,24-26,30,32-33,39H,13-15,17-21H2,1H3,(H2,37,38,40)/t22-,24?,25?,26?,30+,32+,33+,35?/m0/s1
InChIKeyMLATWSWRTDORHM-OUHVYSCXSA-N
XLogP7.25
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.80
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea with MolForge

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Related Compounds

1-(1-adamantyl)-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 3467608
1-(1-adamantyl)-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 5097585
1-(1-adamantyl)-3-[3-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6691769
6-acetamido-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide
CID 6682459
2-[[(2S,4S,5R,6R)-2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6704664
[(2S)-1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6688189
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6682452
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
CID 3426148
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
1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4073512
1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6694023
1-(1-adamantyl)-3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 4992363

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea (CID 6682464) is 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea is C[C@H]1[C@@H](CSc2ccccn2)O[C@@H](c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
The InChIKey is MLATWSWRTDORHM-OUHVYSCXSA-N. The full InChI is InChI=1S/C35H41N3O4S/c1-22-30(21-43-31-7-2-3-12-36-31)41-33(42-32(22)27-10-8-23(20-39)9-11-27)28-5-4-6-29(16-28)37-34(40)38-35-17-24-13-25(18-35)15-26(14-24)19-35/h2-12,16,22,24-26,30,32-33,39H,13-15,17-21H2,1H3,(H2,37,38,40)/t22-,24?,25?,26?,30+,32+,33+,35?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 599.80 g/mol, XLogP of 7.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6682464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).