[(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate

C18H22N2O3S — CID 97240581

IUPAC[(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate
SMILESCc1nc(C(=O)OC[C@@H]2CN(Cc3ccccc3)CCO2)c(C)s1
InChIInChI=1S/C18H22N2O3S/c1-13-17(19-14(2)24-13)18(21)23-12-16-11-20(8-9-22-16)10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3/t16-/m0/s1
InChIKeyGCNDRERUERXDDX-INIZCTEOSA-N
MW346.45 g/mol
LogP2.82
Rot. Bonds5

About [(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate

[(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate (PubChem CID 97240581) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate
PubChem CID97240581
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate
SMILESCc1nc(C(=O)OC[C@@H]2CN(Cc3ccccc3)CCO2)c(C)s1
InChIInChI=1S/C18H22N2O3S/c1-13-17(19-14(2)24-13)18(21)23-12-16-11-20(8-9-22-16)10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3/t16-/m0/s1
InChIKeyGCNDRERUERXDDX-INIZCTEOSA-N
XLogP2.82
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
(4-benzylmorpholin-2-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 84602301
(4-benzylmorpholin-2-yl)methyl 4-(tetrazol-1-yl)benzoate
CID 55325638
(4-benzylmorpholin-2-yl)methyl 6-methoxy-1H-indole-2-carboxylate
CID 56586442
(4-benzylmorpholin-2-yl)methyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55479477
(4-benzylmorpholin-2-yl)methyl 3-(2-fluorophenyl)propanoate
CID 55368942
(4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate
CID 71919615
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
(4-benzylmorpholin-2-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55479602
[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 95250882
(4-benzylmorpholin-2-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 56586482

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate (CID 97240581) is [(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate is Cc1nc(C(=O)OC[C@@H]2CN(Cc3ccccc3)CCO2)c(C)s1.
What is the InChIKey of [(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate?
The InChIKey is GCNDRERUERXDDX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-17(19-14(2)24-13)18(21)23-12-16-11-20(8-9-22-16)10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate?
[(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 97240581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).