2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide

C27H33F2N3O4S2 — CID 142522500

IUPAC2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)(O)c1cnc(SN)s1.CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(N)=O
InChIInChI=1S/C21H23F2NO3.C6H10N2OS2/c1-11(2)15-7-14(8-16(12(3)4)17(15)10-20(24)25)13-5-6-18-19(9-13)27-21(22,23)26-18;1-6(2,9)4-3-8-5(10-4)11-7/h5-9,11-12H,10H2,1-4H3,(H2,24,25);3,9H,7H2,1-2H3
InChIKeyRUAIAOZHYMQXDW-UHFFFAOYSA-N
MW565.71 g/mol
LogP6.29
Rot. Bonds7

About 2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide

2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 142522500) has the molecular formula C27H33F2N3O4S2 and a molecular weight of 565.71 g/mol. Its IUPAC name is 2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID142522500
Molecular FormulaC27H33F2N3O4S2
Molecular Weight565.71 g/mol
Exact Mass565.19
IUPAC Name2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)(O)c1cnc(SN)s1.CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(N)=O
InChIInChI=1S/C21H23F2NO3.C6H10N2OS2/c1-11(2)15-7-14(8-16(12(3)4)17(15)10-20(24)25)13-5-6-18-19(9-13)27-21(22,23)26-18;1-6(2,9)4-3-8-5(10-4)11-7/h5-9,11-12H,10H2,1-4H3,(H2,24,25);3,9H,7H2,1-2H3
InChIKeyRUAIAOZHYMQXDW-UHFFFAOYSA-N
XLogP6.29
TPSA120.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 142522500) is 2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)(O)c1cnc(SN)s1.CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(N)=O.
What is the InChIKey of 2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is RUAIAOZHYMQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3.C6H10N2OS2/c1-11(2)15-7-14(8-16(12(3)4)17(15)10-20(24)25)13-5-6-18-19(9-13)27-21(22,23)26-18;1-6(2,9)4-3-8-5(10-4)11-7/h5-9,11-12H,10H2,1-4H3,(H2,24,25);3,9H,7H2,1-2H3.
What are the key properties of 2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 565.71 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminosulfanyl-1,3-thiazol-5-yl)propan-2-ol;2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 142522500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).