N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide

C23H22BrF2N3O3S — CID 90253287

IUPACN-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide
SMILESCc1noc(C)c1C(O)C[C@](C)(NC(=S)NC(=O)c1ccccc1)c1cc(Br)c(F)cc1F
InChIInChI=1S/C23H22BrF2N3O3S/c1-12-20(13(2)32-29-12)19(30)11-23(3,15-9-16(24)18(26)10-17(15)25)28-22(33)27-21(31)14-7-5-4-6-8-14/h4-10,19,30H,11H2,1-3H3,(H2,27,28,31,33)/t19?,23-/m0/s1
InChIKeyFNETWIHJMLIRGA-BVHINDKJSA-N
MW538.41 g/mol
LogP4.98
Rot. Bonds6

About N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide

N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide (PubChem CID 90253287) has the molecular formula C23H22BrF2N3O3S and a molecular weight of 538.41 g/mol. Its IUPAC name is N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide
PubChem CID90253287
Molecular FormulaC23H22BrF2N3O3S
Molecular Weight538.41 g/mol
Exact Mass537.05
IUPAC NameN-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide
SMILESCc1noc(C)c1C(O)C[C@](C)(NC(=S)NC(=O)c1ccccc1)c1cc(Br)c(F)cc1F
InChIInChI=1S/C23H22BrF2N3O3S/c1-12-20(13(2)32-29-12)19(30)11-23(3,15-9-16(24)18(26)10-17(15)25)28-22(33)27-21(31)14-7-5-4-6-8-14/h4-10,19,30H,11H2,1-3H3,(H2,27,28,31,33)/t19?,23-/m0/s1
InChIKeyFNETWIHJMLIRGA-BVHINDKJSA-N
XLogP4.98
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.41
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide (CID 90253287) is N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide is Cc1noc(C)c1C(O)C[C@](C)(NC(=S)NC(=O)c1ccccc1)c1cc(Br)c(F)cc1F.
What is the InChIKey of N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide?
The InChIKey is FNETWIHJMLIRGA-BVHINDKJSA-N. The full InChI is InChI=1S/C23H22BrF2N3O3S/c1-12-20(13(2)32-29-12)19(30)11-23(3,15-9-16(24)18(26)10-17(15)25)28-22(33)27-21(31)14-7-5-4-6-8-14/h4-10,19,30H,11H2,1-3H3,(H2,27,28,31,33)/t19?,23-/m0/s1.
What are the key properties of N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide?
N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide has a molecular weight of 538.41 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 90253287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).