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

C19H18N6O2 — CID 71827903

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N6O2/c1-12(18-21-15-8-4-5-9-16(15)22-18)20-17(26)10-11-25-19(27)13-6-2-3-7-14(13)23-24-25/h2-9,12H,10-11H2,1H3,(H,20,26)(H,21,22)/t12-/m0/s1
InChIKeyWHAGCAFJOMHYLF-LBPRGKRZSA-N
MW362.39 g/mol
LogP1.94
Rot. Bonds5

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

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 71827903) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID71827903
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H18N6O2/c1-12(18-21-15-8-4-5-9-16(15)22-18)20-17(26)10-11-25-19(27)13-6-2-3-7-14(13)23-24-25/h2-9,12H,10-11H2,1H3,(H,20,26)(H,21,22)/t12-/m0/s1
InChIKeyWHAGCAFJOMHYLF-LBPRGKRZSA-N
XLogP1.94
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 71827903) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is WHAGCAFJOMHYLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-12(18-21-15-8-4-5-9-16(15)22-18)20-17(26)10-11-25-19(27)13-6-2-3-7-14(13)23-24-25/h2-9,12H,10-11H2,1H3,(H,20,26)(H,21,22)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 362.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 71827903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).