2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

C26H33BN4O6S2 — CID 90277162

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
SMILESCC1(C)OC(=O)c2cccc(C[C@H](NC(=O)CSc3nnc(N)s3)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1
InChIInChI=1S/C26H33BN4O6S2/c1-24(2)14-10-16(24)26(5)17(11-14)36-27(37-26)18(29-19(32)12-38-23-31-30-22(28)39-23)9-13-7-6-8-15-20(13)34-25(3,4)35-21(15)33/h6-8,14,16-18H,9-12H2,1-5H3,(H2,28,30)(H,29,32)/t14-,16-,17?,18-,26-/m0/s1
InChIKeyIHUULFAXVTWFGU-CBAYCOSVSA-N
MW572.52 g/mol
LogP3.49
Rot. Bonds7

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (PubChem CID 90277162) has the molecular formula C26H33BN4O6S2 and a molecular weight of 572.52 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
PubChem CID90277162
Molecular FormulaC26H33BN4O6S2
Molecular Weight572.52 g/mol
Exact Mass572.19
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
SMILESCC1(C)OC(=O)c2cccc(C[C@H](NC(=O)CSc3nnc(N)s3)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1
InChIInChI=1S/C26H33BN4O6S2/c1-24(2)14-10-16(24)26(5)17(11-14)36-27(37-26)18(29-19(32)12-38-23-31-30-22(28)39-23)9-13-7-6-8-15-20(13)34-25(3,4)35-21(15)33/h6-8,14,16-18H,9-12H2,1-5H3,(H2,28,30)(H,29,32)/t14-,16-,17?,18-,26-/m0/s1
InChIKeyIHUULFAXVTWFGU-CBAYCOSVSA-N
XLogP3.49
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide (CID 90277162) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is CC1(C)OC(=O)c2cccc(C[C@H](NC(=O)CSc3nnc(N)s3)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
The InChIKey is IHUULFAXVTWFGU-CBAYCOSVSA-N. The full InChI is InChI=1S/C26H33BN4O6S2/c1-24(2)14-10-16(24)26(5)17(11-14)36-27(37-26)18(29-19(32)12-38-23-31-30-22(28)39-23)9-13-7-6-8-15-20(13)34-25(3,4)35-21(15)33/h6-8,14,16-18H,9-12H2,1-5H3,(H2,28,30)(H,29,32)/t14-,16-,17?,18-,26-/m0/s1.
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide has a molecular weight of 572.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide is sourced from PubChem (CID 90277162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).