2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one

C15H18N4OS — CID 104526821

IUPAC2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCCNc1nnc(CN2CCCc3ccccc3C2=O)s1
InChIInChI=1S/C15H18N4OS/c1-2-16-15-18-17-13(21-15)10-19-9-5-7-11-6-3-4-8-12(11)14(19)20/h3-4,6,8H,2,5,7,9-10H2,1H3,(H,16,18)
InChIKeySTORXJZAIHJBJU-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.56
Rot. Bonds4

About 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104526821) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104526821
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCCNc1nnc(CN2CCCc3ccccc3C2=O)s1
InChIInChI=1S/C15H18N4OS/c1-2-16-15-18-17-13(21-15)10-19-9-5-7-11-6-3-4-8-12(11)14(19)20/h3-4,6,8H,2,5,7,9-10H2,1H3,(H,16,18)
InChIKeySTORXJZAIHJBJU-UHFFFAOYSA-N
XLogP2.56
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 104526821) is 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one is CCNc1nnc(CN2CCCc3ccccc3C2=O)s1.
What is the InChIKey of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is STORXJZAIHJBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-2-16-15-18-17-13(21-15)10-19-9-5-7-11-6-3-4-8-12(11)14(19)20/h3-4,6,8H,2,5,7,9-10H2,1H3,(H,16,18).
What are the key properties of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 302.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104526821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).