N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide

C25H29ClN2O3S — CID 93160304

IUPACN-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCc1ccc(C(=O)N(Cc2cc(Cl)ccc2OCc2nc(CO)cs2)[C@@H](C)C(C)C)cc1
InChIInChI=1S/C25H29ClN2O3S/c1-16(2)18(4)28(25(30)19-7-5-17(3)6-8-19)12-20-11-21(26)9-10-23(20)31-14-24-27-22(13-29)15-32-24/h5-11,15-16,18,29H,12-14H2,1-4H3/t18-/m0/s1
InChIKeyGAOZKCNXNHOKET-SFHVURJKSA-N
MW473.04 g/mol
LogP5.86
Rot. Bonds9

About N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide

N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 93160304) has the molecular formula C25H29ClN2O3S and a molecular weight of 473.04 g/mol. Its IUPAC name is N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
PubChem CID93160304
Molecular FormulaC25H29ClN2O3S
Molecular Weight473.04 g/mol
Exact Mass472.16
IUPAC NameN-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
SMILESCc1ccc(C(=O)N(Cc2cc(Cl)ccc2OCc2nc(CO)cs2)[C@@H](C)C(C)C)cc1
InChIInChI=1S/C25H29ClN2O3S/c1-16(2)18(4)28(25(30)19-7-5-17(3)6-8-19)12-20-11-21(26)9-10-23(20)31-14-24-27-22(13-29)15-32-24/h5-11,15-16,18,29H,12-14H2,1-4H3/t18-/m0/s1
InChIKeyGAOZKCNXNHOKET-SFHVURJKSA-N
XLogP5.86
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.04
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006483
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006504
3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide
CID 93160283
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42836750
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 93160300
4-chloro-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-propan-2-ylbenzamide
CID 46006413
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 42836776
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-fluoro-N-(1-phenylethyl)benzamide
CID 46006494
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]-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzamide
CID 93165309
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165239
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 46013201

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide?
The IUPAC name of N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 93160304) is N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide?
The canonical SMILES for N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide is Cc1ccc(C(=O)N(Cc2cc(Cl)ccc2OCc2nc(CO)cs2)[C@@H](C)C(C)C)cc1.
What is the InChIKey of N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide?
The InChIKey is GAOZKCNXNHOKET-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29ClN2O3S/c1-16(2)18(4)28(25(30)19-7-5-17(3)6-8-19)12-20-11-21(26)9-10-23(20)31-14-24-27-22(13-29)15-32-24/h5-11,15-16,18,29H,12-14H2,1-4H3/t18-/m0/s1.
What are the key properties of N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide?
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 473.04 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 93160304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).