N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C22H20ClF2N3O2S — CID 30006621

IUPACN-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ncc(Cc2ccccc2Cl)s1
InChIInChI=1S/C22H20ClF2N3O2S/c1-12(2)19(27-20(29)18-16(24)8-5-9-17(18)25)21(30)28-22-26-11-14(31-22)10-13-6-3-4-7-15(13)23/h3-9,11-12,19H,10H2,1-2H3,(H,27,29)(H,26,28,30)/t19-/m0/s1
InChIKeyPSBBHFNKRKONNG-IBGZPJMESA-N
MW463.94 g/mol
LogP5.06
Rot. Bonds7

About N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 30006621) has the molecular formula C22H20ClF2N3O2S and a molecular weight of 463.94 g/mol. Its IUPAC name is N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID30006621
Molecular FormulaC22H20ClF2N3O2S
Molecular Weight463.94 g/mol
Exact Mass463.09
IUPAC NameN-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ncc(Cc2ccccc2Cl)s1
InChIInChI=1S/C22H20ClF2N3O2S/c1-12(2)19(27-20(29)18-16(24)8-5-9-17(18)25)21(30)28-22-26-11-14(31-22)10-13-6-3-4-7-15(13)23/h3-9,11-12,19H,10H2,1-2H3,(H,27,29)(H,26,28,30)/t19-/m0/s1
InChIKeyPSBBHFNKRKONNG-IBGZPJMESA-N
XLogP5.06
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide with MolForge

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Related Compounds

2-chloro-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 4969221
N-[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 727735
3-amino-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 119698331
N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-6-fluorobenzamide
CID 51152768
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2227870
N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51144083
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943131
2-amino-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxypropanamide
CID 120984436
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(diethylamino)butanamide
CID 58033042
2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 51148559
4-tert-butyl-N-[1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42918792
(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
CID 25497837

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 30006621) is N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ncc(Cc2ccccc2Cl)s1.
What is the InChIKey of N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is PSBBHFNKRKONNG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20ClF2N3O2S/c1-12(2)19(27-20(29)18-16(24)8-5-9-17(18)25)21(30)28-22-26-11-14(31-22)10-13-6-3-4-7-15(13)23/h3-9,11-12,19H,10H2,1-2H3,(H,27,29)(H,26,28,30)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 463.94 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 30006621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).