N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide

C21H24N2O2S2 — CID 93165260

IUPACN-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
SMILESCC[C@@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1cccs1
InChIInChI=1S/C21H24N2O2S2/c1-4-16(3)23(21(24)19-9-6-10-26-19)12-17-14-27-20(22-17)13-25-18-8-5-7-15(2)11-18/h5-11,14,16H,4,12-13H2,1-3H3/t16-/m1/s1
InChIKeyZNTNINOGLWBRLC-MRXNPFEDSA-N
MW400.57 g/mol
LogP5.53
Rot. Bonds8

About N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide

N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 93165260) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID93165260
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC NameN-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
SMILESCC[C@@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1cccs1
InChIInChI=1S/C21H24N2O2S2/c1-4-16(3)23(21(24)19-9-6-10-26-19)12-17-14-27-20(22-17)13-25-18-8-5-7-15(2)11-18/h5-11,14,16H,4,12-13H2,1-3H3/t16-/m1/s1
InChIKeyZNTNINOGLWBRLC-MRXNPFEDSA-N
XLogP5.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 46008241
3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165281
1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 93165992
4-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008746
N-[(2R)-butan-2-yl]-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzamide
CID 93165309
1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-di(propan-2-yl)urea
CID 46009665
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
N-[(2R)-butan-2-yl]-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165112
2-fluoro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42682438
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165132
N-[(2R)-butan-2-yl]-4-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzenesulfonamide
CID 93166037
N-[(2R)-butan-2-yl]-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165865

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide (CID 93165260) is N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide is CC[C@@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1cccs1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ZNTNINOGLWBRLC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-4-16(3)23(21(24)19-9-6-10-26-19)12-17-14-27-20(22-17)13-25-18-8-5-7-15(2)11-18/h5-11,14,16H,4,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide?
N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 93165260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).