N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

C19H15N5O3 — CID 163130989

IUPACN-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)N=C1N=c2ccccc2=N1
InChIInChI=1S/C19H15N5O3/c25-16(24-19-22-13-7-3-4-8-14(13)23-19)10-9-15-18(27)20-12-6-2-1-5-11(12)17(26)21-15/h1-8,15H,9-10H2,(H,20,27)(H,21,26)/t15-/m0/s1
InChIKeyGDJXQXBWJWKSKB-HNNXBMFYSA-N
MW361.36 g/mol
LogP0.35
Rot. Bonds3

About N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 163130989) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID163130989
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC NameN-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)N=C1N=c2ccccc2=N1
InChIInChI=1S/C19H15N5O3/c25-16(24-19-22-13-7-3-4-8-14(13)23-19)10-9-15-18(27)20-12-6-2-1-5-11(12)17(26)21-15/h1-8,15H,9-10H2,(H,20,27)(H,21,26)/t15-/m0/s1
InChIKeyGDJXQXBWJWKSKB-HNNXBMFYSA-N
XLogP0.35
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (CID 163130989) is N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)N=C1N=c2ccccc2=N1.
What is the InChIKey of N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is GDJXQXBWJWKSKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15N5O3/c25-16(24-19-22-13-7-3-4-8-14(13)23-19)10-9-15-18(27)20-12-6-2-1-5-11(12)17(26)21-15/h1-8,15H,9-10H2,(H,20,27)(H,21,26)/t15-/m0/s1.
What are the key properties of N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 361.36 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazol-2-ylidene)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 163130989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).