1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate

C24H40N4O4S — CID 142555994

IUPAC1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate
SMILESCN(C(=O)NC1CCOCC1)C1[C@@H]2CN(c3ccc(N4CCSCC4)cc3)[C@@H]3CC13C2.O.O.[H][H]
InChIInChI=1S/C24H34N4O2S.2H2O.H2/c1-26(23(29)25-18-6-10-30-11-7-18)22-17-14-24(22)15-21(24)28(16-17)20-4-2-19(3-5-20)27-8-12-31-13-9-27;;;/h2-5,17-18,21-22H,6-16H2,1H3,(H,25,29);2*1H2;1H/t17-,21+,22?,24?;;;/m0.../s1
InChIKeyIHBNMAGOFRQXMK-CFQJOCCNSA-N
MW480.68 g/mol
LogP1.62
Rot. Bonds4

About 1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate

1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate (PubChem CID 142555994) has the molecular formula C24H40N4O4S and a molecular weight of 480.68 g/mol. Its IUPAC name is 1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate.

Molecular Properties

Compound Name1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate
PubChem CID142555994
Molecular FormulaC24H40N4O4S
Molecular Weight480.68 g/mol
Exact Mass480.28
IUPAC Name1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate
SMILESCN(C(=O)NC1CCOCC1)C1[C@@H]2CN(c3ccc(N4CCSCC4)cc3)[C@@H]3CC13C2.O.O.[H][H]
InChIInChI=1S/C24H34N4O2S.2H2O.H2/c1-26(23(29)25-18-6-10-30-11-7-18)22-17-14-24(22)15-21(24)28(16-17)20-4-2-19(3-5-20)27-8-12-31-13-9-27;;;/h2-5,17-18,21-22H,6-16H2,1H3,(H,25,29);2*1H2;1H/t17-,21+,22?,24?;;;/m0.../s1
InChIKeyIHBNMAGOFRQXMK-CFQJOCCNSA-N
XLogP1.62
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 126921122
3-cyclopentyl-1-methyl-1-[(2-morpholin-4-ylphenyl)methyl]urea
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CID 94571853
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate?
The IUPAC name of 1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate (CID 142555994) is 1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate.
What is the SMILES notation for 1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate?
The canonical SMILES for 1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate is CN(C(=O)NC1CCOCC1)C1[C@@H]2CN(c3ccc(N4CCSCC4)cc3)[C@@H]3CC13C2.O.O.[H][H].
What is the InChIKey of 1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate?
The InChIKey is IHBNMAGOFRQXMK-CFQJOCCNSA-N. The full InChI is InChI=1S/C24H34N4O2S.2H2O.H2/c1-26(23(29)25-18-6-10-30-11-7-18)22-17-14-24(22)15-21(24)28(16-17)20-4-2-19(3-5-20)27-8-12-31-13-9-27;;;/h2-5,17-18,21-22H,6-16H2,1H3,(H,25,29);2*1H2;1H/t17-,21+,22?,24?;;;/m0.../s1.
What are the key properties of 1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate?
1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate has a molecular weight of 480.68 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(oxan-4-yl)-1-[(3R,6S)-4-(4-thiomorpholin-4-ylphenyl)-4-azatricyclo[4.1.1.01,3]octan-7-yl]urea;molecular hydrogen;dihydrate is sourced from PubChem (CID 142555994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).