4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine

C15H15N3O2S — CID 169354473

IUPAC4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine
SMILESO=C=Nc1ccc(-c2nc(CN3CCOCC3)cs2)cc1
InChIInChI=1S/C15H15N3O2S/c19-11-16-13-3-1-12(2-4-13)15-17-14(10-21-15)9-18-5-7-20-8-6-18/h1-4,10H,5-9H2
InChIKeyULAZEKUZCMGBON-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.61
Rot. Bonds4

About 4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine

4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine (PubChem CID 169354473) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine
PubChem CID169354473
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine
SMILESO=C=Nc1ccc(-c2nc(CN3CCOCC3)cs2)cc1
InChIInChI=1S/C15H15N3O2S/c19-11-16-13-3-1-12(2-4-13)15-17-14(10-21-15)9-18-5-7-20-8-6-18/h1-4,10H,5-9H2
InChIKeyULAZEKUZCMGBON-UHFFFAOYSA-N
XLogP2.61
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 17139383
4-[(2-bromo-1,3-thiazol-4-yl)methyl]morpholine
CID 117191298
4-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]morpholine
CID 6465501
dimethyl 1-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]azepine-2,3-dicarboxylate
CID 168648959
2-[2-[3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
CID 82135838
3-(1,3-benzodioxol-5-yl)-N-[4-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]phenyl]propanamide
CID 16763785
2-(4-methylphenyl)-4-[(4-propylpiperazin-1-yl)methyl]-1,3-thiazole
CID 22196990
[(3S,4S)-4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 139014319
4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 55847157
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
2-(4-chlorophenyl)-4-[(4-cyclopentylpiperazin-1-yl)methyl]-1,3-thiazole
CID 55591542
2-(4-hydroxyphenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 78837285

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine?
The IUPAC name of 4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine (CID 169354473) is 4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine.
What is the SMILES notation for 4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine?
The canonical SMILES for 4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine is O=C=Nc1ccc(-c2nc(CN3CCOCC3)cs2)cc1.
What is the InChIKey of 4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine?
The InChIKey is ULAZEKUZCMGBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-11-16-13-3-1-12(2-4-13)15-17-14(10-21-15)9-18-5-7-20-8-6-18/h1-4,10H,5-9H2.
What are the key properties of 4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine?
4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine has a molecular weight of 301.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-isocyanatophenyl)-1,3-thiazol-4-yl]methyl]morpholine is sourced from PubChem (CID 169354473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).