4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one

C22H25N3OS — CID 166200219

IUPAC4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
SMILESCN(C)C1Cc2ccccc2N(C(=O)CCCc2nc3ccccc3s2)C1
InChIInChI=1S/C22H25N3OS/c1-24(2)17-14-16-8-3-5-10-19(16)25(15-17)22(26)13-7-12-21-23-18-9-4-6-11-20(18)27-21/h3-6,8-11,17H,7,12-15H2,1-2H3
InChIKeyFRKIHVNBGWSIMM-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.14
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one

4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one (PubChem CID 166200219) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
PubChem CID166200219
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
SMILESCN(C)C1Cc2ccccc2N(C(=O)CCCc2nc3ccccc3s2)C1
InChIInChI=1S/C22H25N3OS/c1-24(2)17-14-16-8-3-5-10-19(16)25(15-17)22(26)13-7-12-21-23-18-9-4-6-11-20(18)27-21/h3-6,8-11,17H,7,12-15H2,1-2H3
InChIKeyFRKIHVNBGWSIMM-UHFFFAOYSA-N
XLogP4.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one with MolForge

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Related Compounds

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4612804
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
3-[3-[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 95181357
4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
CID 30933468
4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502992
3-[3-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 71877472
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2351065
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
4-(1,3-benzothiazol-2-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 42896901
(2R)-4-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101898

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one (CID 166200219) is 4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one is CN(C)C1Cc2ccccc2N(C(=O)CCCc2nc3ccccc3s2)C1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The InChIKey is FRKIHVNBGWSIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-24(2)17-14-16-8-3-5-10-19(16)25(15-17)22(26)13-7-12-21-23-18-9-4-6-11-20(18)27-21/h3-6,8-11,17H,7,12-15H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one has a molecular weight of 379.53 g/mol, XLogP of 4.14, 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-[3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one is sourced from PubChem (CID 166200219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).