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

C13H11N5O3S — CID 97263551

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nncs1
InChIInChI=1S/C13H11N5O3S/c19-10(17-13-18-14-6-22-13)5-9-12(21)15-8-4-2-1-3-7(8)11(20)16-9/h1-4,6,9H,5H2,(H,15,21)(H,16,20)(H,17,18,19)/t9-/m0/s1
InChIKeyMGDOHFSOALBGQT-VIFPVBQESA-N
MW317.33 g/mol
LogP0.62
Rot. Bonds3

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

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 97263551) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
PubChem CID97263551
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nncs1
InChIInChI=1S/C13H11N5O3S/c19-10(17-13-18-14-6-22-13)5-9-12(21)15-8-4-2-1-3-7(8)11(20)16-9/h1-4,6,9H,5H2,(H,15,21)(H,16,20)(H,17,18,19)/t9-/m0/s1
InChIKeyMGDOHFSOALBGQT-VIFPVBQESA-N
XLogP0.62
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.62
H-Bond Donors ≤ 53
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-(1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 97263551) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nncs1.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is MGDOHFSOALBGQT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11N5O3S/c19-10(17-13-18-14-6-22-13)5-9-12(21)15-8-4-2-1-3-7(8)11(20)16-9/h1-4,6,9H,5H2,(H,15,21)(H,16,20)(H,17,18,19)/t9-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 317.33 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 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-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 97263551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).