2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide

C20H24N4O2S — CID 94482718

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
SMILESCC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C20H24N4O2S/c1-20(2,3)24-16-9-6-8-14(13(16)11-21-24)22-18(25)12-27-19-23-15-7-4-5-10-17(15)26-19/h4-5,7,10-11,14H,6,8-9,12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyIUJPRHYURXXROU-AWEZNQCLSA-N
MW384.51 g/mol
LogP4.07
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide (PubChem CID 94482718) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
PubChem CID94482718
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
SMILESCC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C20H24N4O2S/c1-20(2,3)24-16-9-6-8-14(13(16)11-21-24)22-18(25)12-27-19-23-15-7-4-5-10-17(15)26-19/h4-5,7,10-11,14H,6,8-9,12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyIUJPRHYURXXROU-AWEZNQCLSA-N
XLogP4.07
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 890231
N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 94379747
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-[cyclohexyl(methyl)amino]acetamide
CID 94380801
2-[acetyl(methyl)amino]-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94669068
2-[acetyl(methyl)amino]-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94669069
2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 40814072
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836233
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836231
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 95384960
2-[(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 26835633
(2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94137013
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 7756295

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide (CID 94482718) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide is CC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide?
The InChIKey is IUJPRHYURXXROU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-20(2,3)24-16-9-6-8-14(13(16)11-21-24)22-18(25)12-27-19-23-15-7-4-5-10-17(15)26-19/h4-5,7,10-11,14H,6,8-9,12H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide has a molecular weight of 384.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide is sourced from PubChem (CID 94482718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).