2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C23H23ClFN3O2S2 — CID 55958708

IUPAC2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1nc(C)c(Cc2ccc(F)cc2)s1
InChIInChI=1S/C23H23ClFN3O2S2/c1-14-20(13-15-7-9-16(25)10-8-15)32-23(26-14)28-22(30)19(11-12-31-2)27-21(29)17-5-3-4-6-18(17)24/h3-10,19H,11-13H2,1-2H3,(H,27,29)(H,26,28,30)
InChIKeySRCXRNCHOKABMN-UHFFFAOYSA-N
MW492.04 g/mol
LogP5.33
Rot. Bonds9

About 2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55958708) has the molecular formula C23H23ClFN3O2S2 and a molecular weight of 492.04 g/mol. Its IUPAC name is 2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55958708
Molecular FormulaC23H23ClFN3O2S2
Molecular Weight492.04 g/mol
Exact Mass491.09
IUPAC Name2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1nc(C)c(Cc2ccc(F)cc2)s1
InChIInChI=1S/C23H23ClFN3O2S2/c1-14-20(13-15-7-9-16(25)10-8-15)32-23(26-14)28-22(30)19(11-12-31-2)27-21(29)17-5-3-4-6-18(17)24/h3-10,19H,11-13H2,1-2H3,(H,27,29)(H,26,28,30)
InChIKeySRCXRNCHOKABMN-UHFFFAOYSA-N
XLogP5.33
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.04
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396
2-chloro-N-[(2R)-4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2463723
2-chloro-N-[5-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836464
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 43836519
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34516804
2-chloro-N-[1-[[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 60556147
2-chloro-N-[4-methylsulfanyl-1-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]benzamide
CID 56555587
2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 43052393
2-chloro-N-[4-methylsulfanyl-1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 24568857
methyl 4-[[5-[[(2R)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 98404054
methyl 4-[[5-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 98404055

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55958708) is 2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1nc(C)c(Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SRCXRNCHOKABMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2S2/c1-14-20(13-15-7-9-16(25)10-8-15)32-23(26-14)28-22(30)19(11-12-31-2)27-21(29)17-5-3-4-6-18(17)24/h3-10,19H,11-13H2,1-2H3,(H,27,29)(H,26,28,30).
What are the key properties of 2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 492.04 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55958708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).