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

C22H21N3O2S — CID 126766077

IUPAC1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2csc(Cc3ccccc3)n2)c2ccccc21
InChIInChI=1S/C22H21N3O2S/c1-16(26)24-12-7-13-25(20-11-6-5-10-19(20)24)22(27)18-15-28-21(23-18)14-17-8-3-2-4-9-17/h2-6,8-11,15H,7,12-14H2,1H3
InChIKeyYPJJLQQMAIMUKX-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.14
Rot. Bonds3

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

1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (PubChem CID 126766077) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
PubChem CID126766077
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2csc(Cc3ccccc3)n2)c2ccccc21
InChIInChI=1S/C22H21N3O2S/c1-16(26)24-12-7-13-25(20-11-6-5-10-19(20)24)22(27)18-15-28-21(23-18)14-17-8-3-2-4-9-17/h2-6,8-11,15H,7,12-14H2,1H3
InChIKeyYPJJLQQMAIMUKX-UHFFFAOYSA-N
XLogP4.14
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone with MolForge

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Related Compounds

(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 75403114
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
[3-(1-aminoethyl)piperidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119593496
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 66380814
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 133114808
1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 56919195
(2-benzyl-1,3-thiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 39877890
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 94643513
(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695817
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
(2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95712781
(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The IUPAC name of 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (CID 126766077) is 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The canonical SMILES for 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2csc(Cc3ccccc3)n2)c2ccccc21.
What is the InChIKey of 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The InChIKey is YPJJLQQMAIMUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-16(26)24-12-7-13-25(20-11-6-5-10-19(20)24)22(27)18-15-28-21(23-18)14-17-8-3-2-4-9-17/h2-6,8-11,15H,7,12-14H2,1H3.
What are the key properties of 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone has a molecular weight of 391.50 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is sourced from PubChem (CID 126766077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).