[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C17H18N2O4S — CID 95277481

IUPAC[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cnc(-c3ccc4c(c3)OCO4)s2)C[C@H](C)O1
InChIInChI=1S/C17H18N2O4S/c1-10-7-19(8-11(2)23-10)17(20)15-6-18-16(24-15)12-3-4-13-14(5-12)22-9-21-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11+
InChIKeyMYLDFCUWAYVXCS-PHIMTYICSA-N
MW346.41 g/mol
LogP2.79
Rot. Bonds2

About [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 95277481) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID95277481
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cnc(-c3ccc4c(c3)OCO4)s2)C[C@H](C)O1
InChIInChI=1S/C17H18N2O4S/c1-10-7-19(8-11(2)23-10)17(20)15-6-18-16(24-15)12-3-4-13-14(5-12)22-9-21-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11+
InChIKeyMYLDFCUWAYVXCS-PHIMTYICSA-N
XLogP2.79
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 93019561
[4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 93019562
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone
CID 55102198
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 119506283
(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952162
2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-cyclopropylethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 95327744
2-(1,3-benzodioxol-5-yloxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 17310233
cis-(1R,3S)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678065
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299
N-(3-amino-4-methylpentyl)-2-(1,3-benzodioxol-5-yl)-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119658740
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25415001
(5-chlorothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 25237037

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 95277481) is [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2cnc(-c3ccc4c(c3)OCO4)s2)C[C@H](C)O1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is MYLDFCUWAYVXCS-PHIMTYICSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-7-19(8-11(2)23-10)17(20)15-6-18-16(24-15)12-3-4-13-14(5-12)22-9-21-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11+.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 346.41 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 95277481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).