N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide

C21H18F2N6O3S — CID 154997041

IUPACN-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
SMILESO=C(C[C@@H](Cc1ccc2ncsc2c1)n1cc(CNC(=O)c2ccc(F)c(F)c2)nn1)NO
InChIInChI=1S/C21H18F2N6O3S/c22-16-3-2-13(7-17(16)23)21(31)24-9-14-10-29(28-26-14)15(8-20(30)27-32)5-12-1-4-18-19(6-12)33-11-25-18/h1-4,6-7,10-11,15,32H,5,8-9H2,(H,24,31)(H,27,30)/t15-/m1/s1
InChIKeyYIOVYFVNKHCMAZ-OAHLLOKOSA-N
MW472.48 g/mol
LogP2.78
Rot. Bonds8

About N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide

N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide (PubChem CID 154997041) has the molecular formula C21H18F2N6O3S and a molecular weight of 472.48 g/mol. Its IUPAC name is N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
PubChem CID154997041
Molecular FormulaC21H18F2N6O3S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC NameN-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
SMILESO=C(C[C@@H](Cc1ccc2ncsc2c1)n1cc(CNC(=O)c2ccc(F)c(F)c2)nn1)NO
InChIInChI=1S/C21H18F2N6O3S/c22-16-3-2-13(7-17(16)23)21(31)24-9-14-10-29(28-26-14)15(8-20(30)27-32)5-12-1-4-18-19(6-12)33-11-25-18/h1-4,6-7,10-11,15,32H,5,8-9H2,(H,24,31)(H,27,30)/t15-/m1/s1
InChIKeyYIOVYFVNKHCMAZ-OAHLLOKOSA-N
XLogP2.78
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide?
The IUPAC name of N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide (CID 154997041) is N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide is O=C(C[C@@H](Cc1ccc2ncsc2c1)n1cc(CNC(=O)c2ccc(F)c(F)c2)nn1)NO.
What is the InChIKey of N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide?
The InChIKey is YIOVYFVNKHCMAZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18F2N6O3S/c22-16-3-2-13(7-17(16)23)21(31)24-9-14-10-29(28-26-14)15(8-20(30)27-32)5-12-1-4-18-19(6-12)33-11-25-18/h1-4,6-7,10-11,15,32H,5,8-9H2,(H,24,31)(H,27,30)/t15-/m1/s1.
What are the key properties of N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide?
N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide has a molecular weight of 472.48 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 154997041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).