2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

C20H18N6O4 — CID 110206631

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(-c2nc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)cc1
InChIInChI=1S/C20H18N6O4/c1-30-12-8-6-11(7-9-12)17-24-20(26-25-17)23-16(27)10-15-19(29)21-14-5-3-2-4-13(14)18(28)22-15/h2-9,15H,10H2,1H3,(H,21,29)(H,22,28)(H2,23,24,25,26,27)/t15-/m0/s1
InChIKeyYBWPUJMXQREGBV-HNNXBMFYSA-N
MW406.40 g/mol
LogP1.56
Rot. Bonds5

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 110206631) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID110206631
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESCOc1ccc(-c2nc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)cc1
InChIInChI=1S/C20H18N6O4/c1-30-12-8-6-11(7-9-12)17-24-20(26-25-17)23-16(27)10-15-19(29)21-14-5-3-2-4-13(14)18(28)22-15/h2-9,15H,10H2,1H3,(H,21,29)(H,22,28)(H2,23,24,25,26,27)/t15-/m0/s1
InChIKeyYBWPUJMXQREGBV-HNNXBMFYSA-N
XLogP1.56
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 110206631) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide is COc1ccc(-c2nc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)n[nH]2)cc1.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is YBWPUJMXQREGBV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-30-12-8-6-11(7-9-12)17-24-20(26-25-17)23-16(27)10-15-19(29)21-14-5-3-2-4-13(14)18(28)22-15/h2-9,15H,10H2,1H3,(H,21,29)(H,22,28)(H2,23,24,25,26,27)/t15-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 406.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 110206631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).