N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C26H23F2N3O2S — CID 24541679

IUPACN-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C26H23F2N3O2S/c1-15(2)24(31-25(32)23-18(27)6-5-7-19(23)28)26(33)29-17-12-10-16(11-13-17)14-22-30-20-8-3-4-9-21(20)34-22/h3-13,15,24H,14H2,1-2H3,(H,29,33)(H,31,32)/t24-/m0/s1
InChIKeyPWYOIWTUHMZCAY-DEOSSOPVSA-N
MW479.55 g/mol
LogP5.56
Rot. Bonds7

About N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 24541679) has the molecular formula C26H23F2N3O2S and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID24541679
Molecular FormulaC26H23F2N3O2S
Molecular Weight479.55 g/mol
Exact Mass479.15
IUPAC NameN-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C26H23F2N3O2S/c1-15(2)24(31-25(32)23-18(27)6-5-7-19(23)28)26(33)29-17-12-10-16(11-13-17)14-22-30-20-8-3-4-9-21(20)34-22/h3-13,15,24H,14H2,1-2H3,(H,29,33)(H,31,32)/t24-/m0/s1
InChIKeyPWYOIWTUHMZCAY-DEOSSOPVSA-N
XLogP5.56
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 24541679) is N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is PWYOIWTUHMZCAY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23F2N3O2S/c1-15(2)24(31-25(32)23-18(27)6-5-7-19(23)28)26(33)29-17-12-10-16(11-13-17)14-22-30-20-8-3-4-9-21(20)34-22/h3-13,15,24H,14H2,1-2H3,(H,29,33)(H,31,32)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 479.55 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 24541679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).