5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide

C22H24N6O3 — CID 174039030

IUPAC5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1nc2c(n1C)N(C)C(=O)[C@@H](NC(=O)c1nnc(Cc3ccccc3)o1)C1C(C)[C@@H]21
InChIInChI=1S/C22H24N6O3/c1-11-15-16(11)18(22(30)28(4)21-17(15)23-12(2)27(21)3)24-19(29)20-26-25-14(31-20)10-13-8-6-5-7-9-13/h5-9,11,15-16,18H,10H2,1-4H3,(H,24,29)/t11?,15-,16?,18+/m1/s1
InChIKeyPOTVADPLHDABAG-BAZKQNIBSA-N
MW420.47 g/mol
LogP1.83
Rot. Bonds4

About 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 174039030) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID174039030
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1nc2c(n1C)N(C)C(=O)[C@@H](NC(=O)c1nnc(Cc3ccccc3)o1)C1C(C)[C@@H]21
InChIInChI=1S/C22H24N6O3/c1-11-15-16(11)18(22(30)28(4)21-17(15)23-12(2)27(21)3)24-19(29)20-26-25-14(31-20)10-13-8-6-5-7-9-13/h5-9,11,15-16,18H,10H2,1-4H3,(H,24,29)/t11?,15-,16?,18+/m1/s1
InChIKeyPOTVADPLHDABAG-BAZKQNIBSA-N
XLogP1.83
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130317419
5-benzyl-N-[(2R,3R,4S,5S)-3,7-dimethyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548745
5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide
CID 134201587
5-benzyl-N-[(2R)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide
CID 134201568
5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide
CID 134201672
5-benzyl-N-propyl-1,3,4-oxadiazole-2-carboxamide
CID 110393170
5-benzyl-N-[(3R)-1,7-dimethyl-2-oxo-3,4-dihydropyrrolo[3,2-h][1,5]benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide;methane
CID 158609737
5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-1,3,4-oxadiazole-2-carboxamide;methane
CID 161043993
5-benzyl-N-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393297
5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide
CID 110393174
5-benzyl-N-(1-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393199
5-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 110393326

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 174039030) is 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cc1nc2c(n1C)N(C)C(=O)[C@@H](NC(=O)c1nnc(Cc3ccccc3)o1)C1C(C)[C@@H]21.
What is the InChIKey of 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is POTVADPLHDABAG-BAZKQNIBSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-11-15-16(11)18(22(30)28(4)21-17(15)23-12(2)27(21)3)24-19(29)20-26-25-14(31-20)10-13-8-6-5-7-9-13/h5-9,11,15-16,18H,10H2,1-4H3,(H,24,29)/t11?,15-,16?,18+/m1/s1.
What are the key properties of 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 174039030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).