(2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C21H22N6O2 — CID 71829481

IUPAC(2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCC(C)Cc1nc2ccc(NC(=O)[C@H](C)n3nnc4ccccc4c3=O)cc2[nH]1
InChIInChI=1S/C21H22N6O2/c1-12(2)10-19-23-17-9-8-14(11-18(17)24-19)22-20(28)13(3)27-21(29)15-6-4-5-7-16(15)25-26-27/h4-9,11-13H,10H2,1-3H3,(H,22,28)(H,23,24)/t13-/m0/s1
InChIKeyGXJYACDPMWVKST-ZDUSSCGKSA-N
MW390.45 g/mol
LogP3.07
Rot. Bonds5

About (2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

(2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 71829481) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID71829481
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name(2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCC(C)Cc1nc2ccc(NC(=O)[C@H](C)n3nnc4ccccc4c3=O)cc2[nH]1
InChIInChI=1S/C21H22N6O2/c1-12(2)10-19-23-17-9-8-14(11-18(17)24-19)22-20(28)13(3)27-21(29)15-6-4-5-7-16(15)25-26-27/h4-9,11-13H,10H2,1-3H3,(H,22,28)(H,23,24)/t13-/m0/s1
InChIKeyGXJYACDPMWVKST-ZDUSSCGKSA-N
XLogP3.07
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 7553409
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4905448
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428
2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide
CID 71701504
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
(2R)-N-(7-methoxyquinolin-3-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
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(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
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(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of (2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 71829481) is (2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is CC(C)Cc1nc2ccc(NC(=O)[C@H](C)n3nnc4ccccc4c3=O)cc2[nH]1.
What is the InChIKey of (2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is GXJYACDPMWVKST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-12(2)10-19-23-17-9-8-14(11-18(17)24-19)22-20(28)13(3)27-21(29)15-6-4-5-7-16(15)25-26-27/h4-9,11-13H,10H2,1-3H3,(H,22,28)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
(2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 390.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 71829481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).