3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide

C22H31N3O2S — CID 46009168

IUPAC3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESCC(C)CC(=O)N(CCN1CCCC1)Cc1csc(COc2ccccc2)n1
InChIInChI=1S/C22H31N3O2S/c1-18(2)14-22(26)25(13-12-24-10-6-7-11-24)15-19-17-28-21(23-19)16-27-20-8-4-3-5-9-20/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3
InChIKeyZVPIBPVEAFUAJO-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.19
Rot. Bonds10

About 3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide

3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 46009168) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
PubChem CID46009168
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESCC(C)CC(=O)N(CCN1CCCC1)Cc1csc(COc2ccccc2)n1
InChIInChI=1S/C22H31N3O2S/c1-18(2)14-22(26)25(13-12-24-10-6-7-11-24)15-19-17-28-21(23-19)16-27-20-8-4-3-5-9-20/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3
InChIKeyZVPIBPVEAFUAJO-UHFFFAOYSA-N
XLogP4.19
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 42837286
2-methoxy-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 42837458
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
CID 46008342
N-(2-piperidin-1-ylethyl)-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]furan-2-carboxamide
CID 46150470
N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-propylcyclopropanecarboxamide
CID 24714868
N-butan-2-yl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]cyclopentanecarboxamide
CID 42837469
N-(3-methoxypropyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 24714209
N-(2-methoxyethyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 46009187
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 46009109
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 46013165
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 112500907
N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-propylbenzamide
CID 42682532

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The IUPAC name of 3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide (CID 46009168) is 3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide.
What is the SMILES notation for 3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The canonical SMILES for 3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide is CC(C)CC(=O)N(CCN1CCCC1)Cc1csc(COc2ccccc2)n1.
What is the InChIKey of 3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The InChIKey is ZVPIBPVEAFUAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-18(2)14-22(26)25(13-12-24-10-6-7-11-24)15-19-17-28-21(23-19)16-27-20-8-4-3-5-9-20/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3.
What are the key properties of 3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 401.58 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 46009168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).