N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide

C21H28N2O4S — CID 93165952

IUPACN-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
SMILESCC[C@H](C)N(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)C1CC1
InChIInChI=1S/C21H28N2O4S/c1-5-14(2)23(21(24)15-9-10-15)11-16-13-28-19(22-16)12-27-20-17(25-3)7-6-8-18(20)26-4/h6-8,13-15H,5,9-12H2,1-4H3/t14-/m0/s1
InChIKeyFJGIFHCQOYZLQA-AWEZNQCLSA-N
MW404.53 g/mol
LogP4.28
Rot. Bonds10

About N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide

N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide (PubChem CID 93165952) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
PubChem CID93165952
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
SMILESCC[C@H](C)N(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)C1CC1
InChIInChI=1S/C21H28N2O4S/c1-5-14(2)23(21(24)15-9-10-15)11-16-13-28-19(22-16)12-27-20-17(25-3)7-6-8-18(20)26-4/h6-8,13-15H,5,9-12H2,1-4H3/t14-/m0/s1
InChIKeyFJGIFHCQOYZLQA-AWEZNQCLSA-N
XLogP4.28
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide
CID 93165943
N-butan-2-yl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]cyclopentanecarboxamide
CID 42837469
N-[(2S)-butan-2-yl]-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
CID 93165127
N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46009473
N-[(2S)-butan-2-yl]-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopentanecarboxamide
CID 93165882
N-[(2S)-butan-2-yl]-N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165197
4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42837524
N-[(2R)-butan-2-yl]-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopentanecarboxamide
CID 93165236
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 93166049
N-[(2R)-butan-2-yl]-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propanamide
CID 93165084
N-[(2R)-butan-2-yl]-N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]furan-2-carboxamide
CID 93165184
1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea
CID 46009645

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide (CID 93165952) is N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide is CC[C@H](C)N(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)C1CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide?
The InChIKey is FJGIFHCQOYZLQA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-14(2)23(21(24)15-9-10-15)11-16-13-28-19(22-16)12-27-20-17(25-3)7-6-8-18(20)26-4/h6-8,13-15H,5,9-12H2,1-4H3/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide?
N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide has a molecular weight of 404.53 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 93165952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).