N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide

C29H28FN3O2S2 — CID 19712102

IUPACN-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)cc1
InChIInChI=1S/C29H28FN3O2S2/c1-29(2,3)17-25(34)31-22-13-15-23(16-14-22)37-26(20-7-5-4-6-8-20)27(35)33-28-32-24(18-36-28)19-9-11-21(30)12-10-19/h4-16,18,26H,17H2,1-3H3,(H,31,34)(H,32,33,35)
InChIKeyRDGFJISAUGYMSJ-UHFFFAOYSA-N
MW533.69 g/mol
LogP7.80
Rot. Bonds8

About N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide

N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 19712102) has the molecular formula C29H28FN3O2S2 and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID19712102
Molecular FormulaC29H28FN3O2S2
Molecular Weight533.69 g/mol
Exact Mass533.16
IUPAC NameN-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)cc1
InChIInChI=1S/C29H28FN3O2S2/c1-29(2,3)17-25(34)31-22-13-15-23(16-14-22)37-26(20-7-5-4-6-8-20)27(35)33-28-32-24(18-36-28)19-9-11-21(30)12-10-19/h4-16,18,26H,17H2,1-3H3,(H,31,34)(H,32,33,35)
InChIKeyRDGFJISAUGYMSJ-UHFFFAOYSA-N
XLogP7.80
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900625
4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid
CID 19713324
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900577
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900613
4-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 19713316
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-2-phenyl-2-phenylsulfanylacetamide
CID 3254846
3-methyl-N-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 19712002
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22192195
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7228846
(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713272
3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23100428
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712263

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 19712102) is N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(SC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is RDGFJISAUGYMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2S2/c1-29(2,3)17-25(34)31-22-13-15-23(16-14-22)37-26(20-7-5-4-6-8-20)27(35)33-28-32-24(18-36-28)19-9-11-21(30)12-10-19/h4-16,18,26H,17H2,1-3H3,(H,31,34)(H,32,33,35).
What are the key properties of N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 533.69 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 19712102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).