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

C33H40N4O4S2 — CID 6705544

IUPAC1-(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
SMILESCc1nnc(SC[C@@H]2O[C@H](c3ccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O[C@H](c3ccc(CO)cc3)[C@@H]2C)s1
InChIInChI=1S/C33H40N4O4S2/c1-19-28(18-42-32-37-36-20(2)43-32)40-30(41-29(19)25-5-3-21(17-38)4-6-25)26-7-9-27(10-8-26)34-31(39)35-33-14-22-11-23(15-33)13-24(12-22)16-33/h3-10,19,22-24,28-30,38H,11-18H2,1-2H3,(H2,34,35,39)/t19-,22?,23?,24?,28+,29+,30+,33?/m1/s1
InChIKeyJIHXXBDWACEMJM-LVFDRWANSA-N
MW620.84 g/mol
LogP7.01
Rot. Bonds8

About 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

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 (PubChem CID 6705544) has the molecular formula C33H40N4O4S2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID6705544
Molecular FormulaC33H40N4O4S2
Molecular Weight620.84 g/mol
Exact Mass620.25
IUPAC Name1-(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
SMILESCc1nnc(SC[C@@H]2O[C@H](c3ccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O[C@H](c3ccc(CO)cc3)[C@@H]2C)s1
InChIInChI=1S/C33H40N4O4S2/c1-19-28(18-42-32-37-36-20(2)43-32)40-30(41-29(19)25-5-3-21(17-38)4-6-25)26-7-9-27(10-8-26)34-31(39)35-33-14-22-11-23(15-33)13-24(12-22)16-33/h3-10,19,22-24,28-30,38H,11-18H2,1-2H3,(H2,34,35,39)/t19-,22?,23?,24?,28+,29+,30+,33?/m1/s1
InChIKeyJIHXXBDWACEMJM-LVFDRWANSA-N
XLogP7.01
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
[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
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
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
1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 5065489
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
1-(1-adamantyl)-3-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6704378
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-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6688573
4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(SC[C@@H]2O[C@H](c3ccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O[C@H](c3ccc(CO)cc3)[C@@H]2C)s1.
What is the InChIKey of 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?
The InChIKey is JIHXXBDWACEMJM-LVFDRWANSA-N. The full InChI is InChI=1S/C33H40N4O4S2/c1-19-28(18-42-32-37-36-20(2)43-32)40-30(41-29(19)25-5-3-21(17-38)4-6-25)26-7-9-27(10-8-26)34-31(39)35-33-14-22-11-23(15-33)13-24(12-22)16-33/h3-10,19,22-24,28-30,38H,11-18H2,1-2H3,(H2,34,35,39)/t19-,22?,23?,24?,28+,29+,30+,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 620.84 g/mol, XLogP of 7.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6705544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).