1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone

C16H20N2O2S — CID 71989598

IUPAC1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)C2CCCS2)c2ccccc21
InChIInChI=1S/C16H20N2O2S/c1-12(19)17-9-5-10-18(14-7-3-2-6-13(14)17)16(20)15-8-4-11-21-15/h2-3,6-7,15H,4-5,8-11H2,1H3
InChIKeyVIKRWINTSDLVHM-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.67
Rot. Bonds1

About 1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone

1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (PubChem CID 71989598) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
PubChem CID71989598
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)C2CCCS2)c2ccccc21
InChIInChI=1S/C16H20N2O2S/c1-12(19)17-9-5-10-18(14-7-3-2-6-13(14)17)16(20)15-8-4-11-21-15/h2-3,6-7,15H,4-5,8-11H2,1H3
InChIKeyVIKRWINTSDLVHM-UHFFFAOYSA-N
XLogP2.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 110876555
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone
CID 110854393
1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
CID 23241545
(6-amino-2,3-dihydroindol-1-yl)-(thian-2-yl)methanone
CID 80594399
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
methyl 2-(5-acetyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetate
CID 71866198
1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
CID 111544071
cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
CID 110876567
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 59657880
1-[5-(ethylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 114335777

Frequently Asked Questions

What is the IUPAC name of 1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The IUPAC name of 1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (CID 71989598) is 1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The canonical SMILES for 1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is CC(=O)N1CCCN(C(=O)C2CCCS2)c2ccccc21.
What is the InChIKey of 1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The InChIKey is VIKRWINTSDLVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(19)17-9-5-10-18(14-7-3-2-6-13(14)17)16(20)15-8-4-11-21-15/h2-3,6-7,15H,4-5,8-11H2,1H3.
What are the key properties of 1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone has a molecular weight of 304.41 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(thiolane-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is sourced from PubChem (CID 71989598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).