1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea

C21H31N3O2S — CID 93165992

IUPAC1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
SMILESCC[C@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H31N3O2S/c1-7-16(3)24(20(25)23-21(4,5)6)12-17-14-27-19(22-17)13-26-18-10-8-9-15(2)11-18/h8-11,14,16H,7,12-13H2,1-6H3,(H,23,25)/t16-/m0/s1
InChIKeyROGHWVXLOQKNPG-INIZCTEOSA-N
MW389.57 g/mol
LogP5.14
Rot. Bonds7

About 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea

1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea (PubChem CID 93165992) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
PubChem CID93165992
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
SMILESCC[C@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H31N3O2S/c1-7-16(3)24(20(25)23-21(4,5)6)12-17-14-27-19(22-17)13-26-18-10-8-9-15(2)11-18/h8-11,14,16H,7,12-13H2,1-6H3,(H,23,25)/t16-/m0/s1
InChIKeyROGHWVXLOQKNPG-INIZCTEOSA-N
XLogP5.14
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.57
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea with MolForge

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Related Compounds

1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 93165988
1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 46009736
N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
CID 93165260
1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-di(propan-2-yl)urea
CID 46009665
3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165281
3-tert-butyl-1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 46009673
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-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165112
N-[(2R)-butan-2-yl]-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzamide
CID 93165309
1-(3-methoxypropyl)-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 46009675
2-fluoro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42682438
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 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea (CID 93165992) is 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea is CC[C@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)NC(C)(C)C.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
The InChIKey is ROGHWVXLOQKNPG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-7-16(3)24(20(25)23-21(4,5)6)12-17-14-27-19(22-17)13-26-18-10-8-9-15(2)11-18/h8-11,14,16H,7,12-13H2,1-6H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea has a molecular weight of 389.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea is sourced from PubChem (CID 93165992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).