N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide

C25H29ClN2O2S — CID 93165239

IUPACN-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1csc(COc2cc(C)cc(C)c2C)n1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2O2S/c1-6-18(4)28(25(29)20-7-9-21(26)10-8-20)13-22-15-31-24(27-22)14-30-23-12-16(2)11-17(3)19(23)5/h7-12,15,18H,6,13-14H2,1-5H3/t18-/m0/s1
InChIKeyKGHWGJHTHXLYMS-SFHVURJKSA-N
MW457.04 g/mol
LogP6.74
Rot. Bonds8

About N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide

N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (PubChem CID 93165239) has the molecular formula C25H29ClN2O2S and a molecular weight of 457.04 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
PubChem CID93165239
Molecular FormulaC25H29ClN2O2S
Molecular Weight457.04 g/mol
Exact Mass456.16
IUPAC NameN-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1csc(COc2cc(C)cc(C)c2C)n1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2O2S/c1-6-18(4)28(25(29)20-7-9-21(26)10-8-20)13-22-15-31-24(27-22)14-30-23-12-16(2)11-17(3)19(23)5/h7-12,15,18H,6,13-14H2,1-5H3/t18-/m0/s1
InChIKeyKGHWGJHTHXLYMS-SFHVURJKSA-N
XLogP6.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.04
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165132
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165916
N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682545
N-[(2R)-butan-2-yl]-2-methoxy-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165250
3-methyl-N-propan-2-yl-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008551
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006483
N-[(2R)-butan-2-yl]-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopentanecarboxamide
CID 93165236
N-[(2S)-butan-2-yl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 93165818
N-[(2R)-butan-2-yl]-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzamide
CID 93165309
3-methoxy-N-propan-2-yl-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008550
2-fluoro-N-propan-2-yl-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008543

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (CID 93165239) is N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is CC[C@H](C)N(Cc1csc(COc2cc(C)cc(C)c2C)n1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The InChIKey is KGHWGJHTHXLYMS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29ClN2O2S/c1-6-18(4)28(25(29)20-7-9-21(26)10-8-20)13-22-15-31-24(27-22)14-30-23-12-16(2)11-17(3)19(23)5/h7-12,15,18H,6,13-14H2,1-5H3/t18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide has a molecular weight of 457.04 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is sourced from PubChem (CID 93165239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).