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

C24H26FN3O2S2 — CID 18900577

IUPACN-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C24H26FN3O2S2/c1-15(32-19-7-5-6-18(12-19)26-21(29)13-24(2,3)4)22(30)28-23-27-20(14-31-23)16-8-10-17(25)11-9-16/h5-12,14-15H,13H2,1-4H3,(H,26,29)(H,27,28,30)
InChIKeyAFVOQPNEWSNDJT-UHFFFAOYSA-N
MW471.62 g/mol
LogP6.44
Rot. Bonds7

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

N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 18900577) has the molecular formula C24H26FN3O2S2 and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID18900577
Molecular FormulaC24H26FN3O2S2
Molecular Weight471.62 g/mol
Exact Mass471.15
IUPAC NameN-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C24H26FN3O2S2/c1-15(32-19-7-5-6-18(12-19)26-21(29)13-24(2,3)4)22(30)28-23-27-20(14-31-23)16-8-10-17(25)11-9-16/h5-12,14-15H,13H2,1-4H3,(H,26,29)(H,27,28,30)
InChIKeyAFVOQPNEWSNDJT-UHFFFAOYSA-N
XLogP6.44
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900613
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18899137
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785
3,3-dimethyl-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18900579
2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895045
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900625
N-[4-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19712102
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 18899361
2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 18898990
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7228846
N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900715

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 18900577) is N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is AFVOQPNEWSNDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S2/c1-15(32-19-7-5-6-18(12-19)26-21(29)13-24(2,3)4)22(30)28-23-27-20(14-31-23)16-8-10-17(25)11-9-16/h5-12,14-15H,13H2,1-4H3,(H,26,29)(H,27,28,30).
What are the key properties of N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 471.62 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18900577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).