4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one

C23H27N3OS — CID 96537684

IUPAC4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one
SMILESCC[C@H]1CN(C)c2ccccc2CN1C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C23H27N3OS/c1-3-18-16-25(2)20-11-6-4-9-17(20)15-26(18)23(27)14-8-13-22-24-19-10-5-7-12-21(19)28-22/h4-7,9-12,18H,3,8,13-16H2,1-2H3/t18-/m0/s1
InChIKeyBTKZLXLRQWWJGK-SFHVURJKSA-N
MW393.56 g/mol
LogP4.88
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one

4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one (PubChem CID 96537684) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one
PubChem CID96537684
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one
SMILESCC[C@H]1CN(C)c2ccccc2CN1C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C23H27N3OS/c1-3-18-16-25(2)20-11-6-4-9-17(20)15-26(18)23(27)14-8-13-22-24-19-10-5-7-12-21(19)28-22/h4-7,9-12,18H,3,8,13-16H2,1-2H3/t18-/m0/s1
InChIKeyBTKZLXLRQWWJGK-SFHVURJKSA-N
XLogP4.88
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one with MolForge

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 166200219
4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 42896901
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4612804
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1,2-oxazol-3-yl)methanone
CID 71921917
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 96537682
5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid
CID 99820445
1-cyclopropyl-3-[2-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]urea
CID 97053886
3-ethyl-1-methyl-N-(1-methyl-3-propylpyrazol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 138998247
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one (CID 96537684) is 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one is CC[C@H]1CN(C)c2ccccc2CN1C(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one?
The InChIKey is BTKZLXLRQWWJGK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-3-18-16-25(2)20-11-6-4-9-17(20)15-26(18)23(27)14-8-13-22-24-19-10-5-7-12-21(19)28-22/h4-7,9-12,18H,3,8,13-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one has a molecular weight of 393.56 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one is sourced from PubChem (CID 96537684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).