2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone

C16H22N2OS2 — CID 97239804

IUPAC2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@@H]2CSCCS2)c2ccccc2C1
InChIInChI=1S/C16H22N2OS2/c1-17-6-7-18(15-5-3-2-4-13(15)11-17)16(19)10-14-12-20-8-9-21-14/h2-5,14H,6-12H2,1H3/t14-/m1/s1
InChIKeyDGIRVTWIEUPOAJ-CQSZACIVSA-N
MW322.50 g/mol
LogP2.70
Rot. Bonds2

About 2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone

2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone (PubChem CID 97239804) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
PubChem CID97239804
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@@H]2CSCCS2)c2ccccc2C1
InChIInChI=1S/C16H22N2OS2/c1-17-6-7-18(15-5-3-2-4-13(15)11-17)16(19)10-14-12-20-8-9-21-14/h2-5,14H,6-12H2,1H3/t14-/m1/s1
InChIKeyDGIRVTWIEUPOAJ-CQSZACIVSA-N
XLogP2.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;dihydrochloride
CID 119878127
3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one
CID 71931108
(5S)-5-[2-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 167765151
3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 119953711
3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride
CID 120613000
4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride
CID 120596557
2-(2-ethoxyphenoxy)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
CID 167894695
4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 146134668
(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-(oxolan-2-yl)methanone
CID 71933453
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone
CID 83136373
1-(2,3-dihydroindol-1-yl)-2-(1-methylpyrrolidin-2-yl)ethanone
CID 110857015
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone?
The IUPAC name of 2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone (CID 97239804) is 2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone is CN1CCN(C(=O)C[C@@H]2CSCCS2)c2ccccc2C1.
What is the InChIKey of 2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone?
The InChIKey is DGIRVTWIEUPOAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-17-6-7-18(15-5-3-2-4-13(15)11-17)16(19)10-14-12-20-8-9-21-14/h2-5,14H,6-12H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone?
2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone has a molecular weight of 322.50 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 97239804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).