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

C21H31N3O3S — CID 93165988

IUPAC1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
SMILESCC[C@H](C)N(Cc1csc(COc2ccc(OC)cc2)n1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H31N3O3S/c1-7-15(2)24(20(25)23-21(3,4)5)12-16-14-28-19(22-16)13-27-18-10-8-17(26-6)9-11-18/h8-11,14-15H,7,12-13H2,1-6H3,(H,23,25)/t15-/m0/s1
InChIKeyGTIVTWAKDWCGQG-HNNXBMFYSA-N
MW405.56 g/mol
LogP4.84
Rot. Bonds8

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

1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea (PubChem CID 93165988) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
PubChem CID93165988
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
SMILESCC[C@H](C)N(Cc1csc(COc2ccc(OC)cc2)n1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H31N3O3S/c1-7-15(2)24(20(25)23-21(3,4)5)12-16-14-28-19(22-16)13-27-18-10-8-17(26-6)9-11-18/h8-11,14-15H,7,12-13H2,1-6H3,(H,23,25)/t15-/m0/s1
InChIKeyGTIVTWAKDWCGQG-HNNXBMFYSA-N
XLogP4.84
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 93165992
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-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165865
N-[(2S)-butan-2-yl]-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165866
3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea
CID 46009621
1-[(2R)-butan-2-yl]-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 93166017
N-[(2S)-butan-2-yl]-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopentanecarboxamide
CID 93165882
N-butan-2-yl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 46009312
N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682545
N-butan-2-yl-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]cyclopentanecarboxamide
CID 42837469
1-butan-2-yl-1-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-(4-methylphenyl)urea
CID 46009645
N-[(2R)-butan-2-yl]-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165112

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea (CID 93165988) is 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea is CC[C@H](C)N(Cc1csc(COc2ccc(OC)cc2)n1)C(=O)NC(C)(C)C.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
The InChIKey is GTIVTWAKDWCGQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-7-15(2)24(20(25)23-21(3,4)5)12-16-14-28-19(22-16)13-27-18-10-8-17(26-6)9-11-18/h8-11,14-15H,7,12-13H2,1-6H3,(H,23,25)/t15-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea?
1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea has a molecular weight of 405.56 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-tert-butyl-1-[[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea is sourced from PubChem (CID 93165988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).