[3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone

C25H25N3O2S — CID 97446879

IUPAC[3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(-c3csc(Cc4ccccc4)n3)n3ccccc23)C[C@H](C)O1
InChIInChI=1S/C25H25N3O2S/c1-17-14-27(15-18(2)30-17)25(29)20-13-23(28-11-7-6-10-22(20)28)21-16-31-24(26-21)12-19-8-4-3-5-9-19/h3-11,13,16-18H,12,14-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyLCRDNAZUFNLXOR-ROUUACIJSA-N
MW431.56 g/mol
LogP4.90
Rot. Bonds4

About [3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone

[3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 97446879) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is [3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID97446879
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name[3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(-c3csc(Cc4ccccc4)n3)n3ccccc23)C[C@H](C)O1
InChIInChI=1S/C25H25N3O2S/c1-17-14-27(15-18(2)30-17)25(29)20-13-23(28-11-7-6-10-22(20)28)21-16-31-24(26-21)12-19-8-4-3-5-9-19/h3-11,13,16-18H,12,14-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyLCRDNAZUFNLXOR-ROUUACIJSA-N
XLogP4.90
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethyl-1,3-thiazol-4-yl)indolizine-1-carboxylic acid
CID 121229439
[3-(2-phenyl-1,3-thiazol-4-yl)indolizin-1-yl]-pyrrolidin-1-ylmethanone
CID 97446884
3-(2-methyl-1,3-thiazol-4-yl)-N-(2-phenylethyl)indolizine-1-carboxamide
CID 97446816
3-(2-ethyl-1,3-thiazol-4-yl)-N-(2-methoxyethyl)indolizine-1-carboxamide
CID 97407423
3-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]indolizine-1-carboxylic acid
CID 134069675
(1-benzylindol-3-yl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 30662185
[3-(1-benzylimidazol-4-yl)indolizin-1-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 97446913
(2,6-dimethylmorpholin-4-yl)-(2-phenylquinolin-4-yl)methanone
CID 2873550
6-benzyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 7623123
2-benzyl-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-1,3-thiazole-4-carboxamide
CID 51941759
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 133114808
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528

Frequently Asked Questions

What is the IUPAC name of [3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 97446879) is [3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@H]1CN(C(=O)c2cc(-c3csc(Cc4ccccc4)n3)n3ccccc23)C[C@H](C)O1.
What is the InChIKey of [3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is LCRDNAZUFNLXOR-ROUUACIJSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-14-27(15-18(2)30-17)25(29)20-13-23(28-11-7-6-10-22(20)28)21-16-31-24(26-21)12-19-8-4-3-5-9-19/h3-11,13,16-18H,12,14-15H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 431.56 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-benzyl-1,3-thiazol-4-yl)indolizin-1-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 97446879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).