[2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C20H22N4O2S — CID 166256369

IUPAC[2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(CN2CCCN(C(=O)c3ccnc(-c4ccco4)c3)CC2)cs1
InChIInChI=1S/C20H22N4O2S/c1-15-22-17(14-27-15)13-23-7-3-8-24(10-9-23)20(25)16-5-6-21-18(12-16)19-4-2-11-26-19/h2,4-6,11-12,14H,3,7-10,13H2,1H3
InChIKeyWYSWOMIHGGXHIH-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.45
Rot. Bonds4

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

[2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 166256369) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID166256369
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name[2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(CN2CCCN(C(=O)c3ccnc(-c4ccco4)c3)CC2)cs1
InChIInChI=1S/C20H22N4O2S/c1-15-22-17(14-27-15)13-23-7-3-8-24(10-9-23)20(25)16-5-6-21-18(12-16)19-4-2-11-26-19/h2,4-6,11-12,14H,3,7-10,13H2,1H3
InChIKeyWYSWOMIHGGXHIH-UHFFFAOYSA-N
XLogP3.45
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(furan-2-yl)phenyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 90653085
(3-methylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470610
(4-fluorophenyl)-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 134001270
(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
(1-benzoylpiperidin-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23823635
2,3-dihydro-1H-inden-5-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470789
(3,4-dimethoxyphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470579
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23881320
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516
(1,5-dimethylpyrazol-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86893709
1-(furan-2-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethane-1,2-dione
CID 77081258
(3-ethoxythiophen-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23993613

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 166256369) is [2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1nc(CN2CCCN(C(=O)c3ccnc(-c4ccco4)c3)CC2)cs1.
What is the InChIKey of [2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is WYSWOMIHGGXHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-15-22-17(14-27-15)13-23-7-3-8-24(10-9-23)20(25)16-5-6-21-18(12-16)19-4-2-11-26-19/h2,4-6,11-12,14H,3,7-10,13H2,1H3.
What are the key properties of [2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
[2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 382.49 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-4-pyridinyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 166256369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).