(5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

C21H26N4O2 — CID 94606900

IUPAC(5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)C1=NO[C@H](c2ccccc2)C1
InChIInChI=1S/C21H26N4O2/c1-21(2,3)25-18-11-7-10-16(15(18)13-22-25)23-20(26)17-12-19(27-24-17)14-8-5-4-6-9-14/h4-6,8-9,13,16,19H,7,10-12H2,1-3H3,(H,23,26)/t16-,19-/m0/s1
InChIKeyTWSCHMXAQAEKIC-LPHOPBHVSA-N
MW366.47 g/mol
LogP3.65
Rot. Bonds3

About (5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

(5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 94606900) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID94606900
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)C1=NO[C@H](c2ccccc2)C1
InChIInChI=1S/C21H26N4O2/c1-21(2,3)25-18-11-7-10-16(15(18)13-22-25)23-20(26)17-12-19(27-24-17)14-8-5-4-6-9-14/h4-6,8-9,13,16,19H,7,10-12H2,1-3H3,(H,23,26)/t16-,19-/m0/s1
InChIKeyTWSCHMXAQAEKIC-LPHOPBHVSA-N
XLogP3.65
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide
CID 94669043
(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
N-(1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(carbamoylamino)benzamide
CID 51124341
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-[cyclohexyl(methyl)amino]acetamide
CID 94380801
N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 94379747
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94482718
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
4-[[[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]benzamide
CID 95762906
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 95384960
(E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 94801450
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 124742117

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 94606900) is (5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is CC(C)(C)n1ncc2c1CCC[C@@H]2NC(=O)C1=NO[C@H](c2ccccc2)C1.
What is the InChIKey of (5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is TWSCHMXAQAEKIC-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-21(2,3)25-18-11-7-10-16(15(18)13-22-25)23-20(26)17-12-19(27-24-17)14-8-5-4-6-9-14/h4-6,8-9,13,16,19H,7,10-12H2,1-3H3,(H,23,26)/t16-,19-/m0/s1.
What are the key properties of (5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 94606900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).