3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide

C19H22N4O2S — CID 167832452

IUPAC3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide
SMILESC#CC1(N(C)C)CN(C(=O)NCc2csc(-c3ccc(OC)cc3)n2)C1
InChIInChI=1S/C19H22N4O2S/c1-5-19(22(2)3)12-23(13-19)18(24)20-10-15-11-26-17(21-15)14-6-8-16(25-4)9-7-14/h1,6-9,11H,10,12-13H2,2-4H3,(H,20,24)
InChIKeyLMNOLFZLRPLLGS-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.28
Rot. Bonds5

About 3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide

3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide (PubChem CID 167832452) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide
PubChem CID167832452
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide
SMILESC#CC1(N(C)C)CN(C(=O)NCc2csc(-c3ccc(OC)cc3)n2)C1
InChIInChI=1S/C19H22N4O2S/c1-5-19(22(2)3)12-23(13-19)18(24)20-10-15-11-26-17(21-15)14-6-8-16(25-4)9-7-14/h1,6-9,11H,10,12-13H2,2-4H3,(H,20,24)
InChIKeyLMNOLFZLRPLLGS-UHFFFAOYSA-N
XLogP2.28
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]acetamide
CID 17164148
N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 75375278
N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-(5-methyl-6-oxopyrimidin-1-yl)acetamide
CID 56764431
N-[[1-(dimethylamino)cyclopentyl]methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 55666102
3,4,5-trimethoxy-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 23613096
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 17398411
1-N-[(3-methoxyphenyl)methyl]-4-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1,4-dicarboxamide
CID 20973471
2-(2-methoxyphenoxy)-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]acetamide
CID 23613092
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
1,1-diethyl-3-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]urea
CID 110317498
(2S)-2-(4-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 26819774
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,N-dimethylethanamine
CID 3031961

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide?
The IUPAC name of 3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide (CID 167832452) is 3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide?
The canonical SMILES for 3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide is C#CC1(N(C)C)CN(C(=O)NCc2csc(-c3ccc(OC)cc3)n2)C1.
What is the InChIKey of 3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide?
The InChIKey is LMNOLFZLRPLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-5-19(22(2)3)12-23(13-19)18(24)20-10-15-11-26-17(21-15)14-6-8-16(25-4)9-7-14/h1,6-9,11H,10,12-13H2,2-4H3,(H,20,24).
What are the key properties of 3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide?
3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide has a molecular weight of 370.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-ethynyl-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]azetidine-1-carboxamide is sourced from PubChem (CID 167832452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).