2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C22H25N3O2S — CID 38987881

IUPAC2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1CN1CCCN(C(=O)Cc2csc(-c3ccco3)n2)CC1
InChIInChI=1S/C22H25N3O2S/c1-17-6-2-3-7-18(17)15-24-9-5-10-25(12-11-24)21(26)14-19-16-28-22(23-19)20-8-4-13-27-20/h2-4,6-8,13,16H,5,9-12,14-15H2,1H3
InChIKeyNIPVIBMSVDMZOJ-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.99
Rot. Bonds5

About 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 38987881) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID38987881
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1CN1CCCN(C(=O)Cc2csc(-c3ccco3)n2)CC1
InChIInChI=1S/C22H25N3O2S/c1-17-6-2-3-7-18(17)15-24-9-5-10-25(12-11-24)21(26)14-19-16-28-22(23-19)20-8-4-13-27-20/h2-4,6-8,13,16H,5,9-12,14-15H2,1H3
InChIKeyNIPVIBMSVDMZOJ-UHFFFAOYSA-N
XLogP3.99
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 37278092
2-(4-fluorophenyl)-1-[4-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]ethanone
CID 46441757
(4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 134001270
1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one
CID 62045731
1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112803915
N-cyclopropyl-2-[4-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-oxoacetamide
CID 55799986
N-[3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 37115839
2-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetic acid
CID 43521719
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 51648897
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 24664167
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 7176378
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95158691

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 38987881) is 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1ccccc1CN1CCCN(C(=O)Cc2csc(-c3ccco3)n2)CC1.
What is the InChIKey of 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is NIPVIBMSVDMZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-17-6-2-3-7-18(17)15-24-9-5-10-25(12-11-24)21(26)14-19-16-28-22(23-19)20-8-4-13-27-20/h2-4,6-8,13,16H,5,9-12,14-15H2,1H3.
What are the key properties of 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 395.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 38987881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).