2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide

C20H25ClF2N2O2S2 — CID 167253902

IUPAC2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)c1c(F)c(Cl)c(F)c(C(C)C)c1CC(=O)NSc1ncc(C(C)(C)O)s1
InChIInChI=1S/C20H25ClF2N2O2S2/c1-9(2)14-11(15(10(3)4)18(23)16(21)17(14)22)7-13(26)25-29-19-24-8-12(28-19)20(5,6)27/h8-10,27H,7H2,1-6H3,(H,25,26)
InChIKeyUWXJNWLFDSZTOV-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.91
Rot. Bonds7

About 2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide

2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 167253902) has the molecular formula C20H25ClF2N2O2S2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
PubChem CID167253902
Molecular FormulaC20H25ClF2N2O2S2
Molecular Weight463.02 g/mol
Exact Mass462.10
IUPAC Name2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)c1c(F)c(Cl)c(F)c(C(C)C)c1CC(=O)NSc1ncc(C(C)(C)O)s1
InChIInChI=1S/C20H25ClF2N2O2S2/c1-9(2)14-11(15(10(3)4)18(23)16(21)17(14)22)7-13(26)25-29-19-24-8-12(28-19)20(5,6)27/h8-10,27H,7H2,1-6H3,(H,25,26)
InChIKeyUWXJNWLFDSZTOV-UHFFFAOYSA-N
XLogP5.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
CID 145387579
ethane;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazol-2-yl]sulfinyl]acetamide
CID 145387567
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 159092232
2-hydroxy-N-[1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide
CID 91380505
2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid
CID 162522625
[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]carbamic acid
CID 151016388
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
CID 137459238
1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene
CID 170123757
2-(2-chloro-6-fluorophenyl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 22170794
2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-N-[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-methylsulfonimidoyl]acetamide
CID 146613116
1,4-dichloro-5-ethyl-3-fluoro-2-propan-2-ylbenzene
CID 177005609
N-ethyl-2-methyl-N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]propanamide
CID 59149474

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 167253902) is 2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide is CC(C)c1c(F)c(Cl)c(F)c(C(C)C)c1CC(=O)NSc1ncc(C(C)(C)O)s1.
What is the InChIKey of 2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UWXJNWLFDSZTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N2O2S2/c1-9(2)14-11(15(10(3)4)18(23)16(21)17(14)22)7-13(26)25-29-19-24-8-12(28-19)20(5,6)27/h8-10,27H,7H2,1-6H3,(H,25,26).
What are the key properties of 2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 463.02 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 167253902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).