(2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

C20H18F2N4O2S — CID 11235400

IUPAC(2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(-c2ccc(N)cc2)cs1
InChIInChI=1S/C20H18F2N4O2S/c1-11(24-18(27)8-12-6-14(21)9-15(22)7-12)19(28)26-20-25-17(10-29-20)13-2-4-16(23)5-3-13/h2-7,9-11H,8,23H2,1H3,(H,24,27)(H,25,26,28)/t11-/m0/s1
InChIKeyLFNWOZJZQUQPML-NSHDSACASA-N
MW416.45 g/mol
LogP3.36
Rot. Bonds6

About (2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide

(2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (PubChem CID 11235400) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is (2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
PubChem CID11235400
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC Name(2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(-c2ccc(N)cc2)cs1
InChIInChI=1S/C20H18F2N4O2S/c1-11(24-18(27)8-12-6-14(21)9-15(22)7-12)19(28)26-20-25-17(10-29-20)13-2-4-16(23)5-3-13/h2-7,9-11H,8,23H2,1H3,(H,24,27)(H,25,26,28)/t11-/m0/s1
InChIKeyLFNWOZJZQUQPML-NSHDSACASA-N
XLogP3.36
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]propanamide
CID 75869192
2-(4-aminophenyl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19629818
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 24657607
2-(4-aminophenyl)sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19630895
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949174
3-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-1,1-dimethylurea
CID 79153497
2-(4-aminophenyl)sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 19630104
2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 4800922
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 43951183
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 28861376

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide (CID 11235400) is (2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(-c2ccc(N)cc2)cs1.
What is the InChIKey of (2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
The InChIKey is LFNWOZJZQUQPML-NSHDSACASA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-11(24-18(27)8-12-6-14(21)9-15(22)7-12)19(28)26-20-25-17(10-29-20)13-2-4-16(23)5-3-13/h2-7,9-11H,8,23H2,1H3,(H,24,27)(H,25,26,28)/t11-/m0/s1.
What are the key properties of (2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide?
(2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide has a molecular weight of 416.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 11235400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).