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

C22H32N2O4S — CID 93165943

IUPACN-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide
SMILESCC[C@@H](C)N(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)CC(C)C
InChIInChI=1S/C22H32N2O4S/c1-7-16(4)24(21(25)11-15(2)3)12-17-14-29-20(23-17)13-28-22-18(26-5)9-8-10-19(22)27-6/h8-10,14-16H,7,11-13H2,1-6H3/t16-/m1/s1
InChIKeyNVKAYZVUFYORCY-MRXNPFEDSA-N
MW420.58 g/mol
LogP4.91
Rot. Bonds11

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

N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide (PubChem CID 93165943) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide
PubChem CID93165943
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC NameN-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide
SMILESCC[C@@H](C)N(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)CC(C)C
InChIInChI=1S/C22H32N2O4S/c1-7-16(4)24(21(25)11-15(2)3)12-17-14-29-20(23-17)13-28-22-18(26-5)9-8-10-19(22)27-6/h8-10,14-16H,7,11-13H2,1-6H3/t16-/m1/s1
InChIKeyNVKAYZVUFYORCY-MRXNPFEDSA-N
XLogP4.91
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
CID 93165952
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-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propanamide
CID 93165084
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 93166049
3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46009462
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
N-butan-2-yl-2-methyl-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46009415
N-[(2R)-butan-2-yl]-2-methoxy-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165250
1-[(2R)-butan-2-yl]-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 93166017
1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 46009736

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide (CID 93165943) is N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide is CC[C@@H](C)N(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)CC(C)C.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide?
The InChIKey is NVKAYZVUFYORCY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-7-16(4)24(21(25)11-15(2)3)12-17-14-29-20(23-17)13-28-22-18(26-5)9-8-10-19(22)27-6/h8-10,14-16H,7,11-13H2,1-6H3/t16-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide?
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide has a molecular weight of 420.58 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 93165943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).