2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C25H29N3O2S — CID 31645035

IUPAC2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(OCc2nc(CC(=O)NCc3ccccc3CN3CCCC3)cs2)cc1
InChIInChI=1S/C25H29N3O2S/c1-19-8-10-23(11-9-19)30-17-25-27-22(18-31-25)14-24(29)26-15-20-6-2-3-7-21(20)16-28-12-4-5-13-28/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,26,29)
InChIKeyHIUWPSGRLJKQTM-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.49
Rot. Bonds9

About 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 31645035) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID31645035
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(OCc2nc(CC(=O)NCc3ccccc3CN3CCCC3)cs2)cc1
InChIInChI=1S/C25H29N3O2S/c1-19-8-10-23(11-9-19)30-17-25-27-22(18-31-25)14-24(29)26-15-20-6-2-3-7-21(20)16-28-12-4-5-13-28/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,26,29)
InChIKeyHIUWPSGRLJKQTM-UHFFFAOYSA-N
XLogP4.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
4-(4-methylphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 31644615
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55577890
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 27286822
N-[3-(methylamino)propyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119432048
N-[2-(ethylamino)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119507257
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)acetamide
CID 46666191
5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
CID 119234934
N-(2-ethylphenyl)-2-[4-[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 39442666
N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 110313956
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 16572678
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 26010132

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 31645035) is 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is Cc1ccc(OCc2nc(CC(=O)NCc3ccccc3CN3CCCC3)cs2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is HIUWPSGRLJKQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-19-8-10-23(11-9-19)30-17-25-27-22(18-31-25)14-24(29)26-15-20-6-2-3-7-21(20)16-28-12-4-5-13-28/h2-3,6-11,18H,4-5,12-17H2,1H3,(H,26,29).
What are the key properties of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 435.59 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 31645035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).