1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone

C17H19N3O3S — CID 119415859

IUPAC1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccc3c(c2)OCCO3)n1)N1CCCNCC1
InChIInChI=1S/C17H19N3O3S/c21-17(20-6-1-4-18-5-7-20)13-11-24-16(19-13)12-2-3-14-15(10-12)23-9-8-22-14/h2-3,10-11,18H,1,4-9H2
InChIKeyZGSBYIJTSIXMBJ-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.02
Rot. Bonds2

About 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone

1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone (PubChem CID 119415859) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
PubChem CID119415859
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1csc(-c2ccc3c(c2)OCCO3)n1)N1CCCNCC1
InChIInChI=1S/C17H19N3O3S/c21-17(20-6-1-4-18-5-7-20)13-11-24-16(19-13)12-2-3-14-15(10-12)23-9-8-22-14/h2-3,10-11,18H,1,4-9H2
InChIKeyZGSBYIJTSIXMBJ-UHFFFAOYSA-N
XLogP2.02
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-(4-propyl-1,4-diazepan-1-yl)methanone
CID 91642507
1,4-diazepan-1-yl-[2-(furan-3-yl)-1,3-thiazol-4-yl]methanone
CID 119418759
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119416065
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354021
[2-(1-aminoethyl)morpholin-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 167922901
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 126797589
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119403357
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazin-1-yl]methanone
CID 166402728
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 119446990
piperazin-1-yl-[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-4-yl]methanone
CID 119402859

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone (CID 119415859) is 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone is O=C(c1csc(-c2ccc3c(c2)OCCO3)n1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone?
The InChIKey is ZGSBYIJTSIXMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-17(20-6-1-4-18-5-7-20)13-11-24-16(19-13)12-2-3-14-15(10-12)23-9-8-22-14/h2-3,10-11,18H,1,4-9H2.
What are the key properties of 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone?
1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone has a molecular weight of 345.42 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 119415859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).