1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one

C14H15N3O3S — CID 62045731

IUPAC1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)Cc2csc(-c3ccco3)n2)CCN1
InChIInChI=1S/C14H15N3O3S/c18-12-3-5-17(6-4-15-12)13(19)8-10-9-21-14(16-10)11-2-1-7-20-11/h1-2,7,9H,3-6,8H2,(H,15,18)
InChIKeyXPNFZXSIASCLPL-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.29
Rot. Bonds3

About 1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one

1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one (PubChem CID 62045731) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one
PubChem CID62045731
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)Cc2csc(-c3ccco3)n2)CCN1
InChIInChI=1S/C14H15N3O3S/c18-12-3-5-17(6-4-15-12)13(19)8-10-9-21-14(16-10)11-2-1-7-20-11/h1-2,7,9H,3-6,8H2,(H,15,18)
InChIKeyXPNFZXSIASCLPL-UHFFFAOYSA-N
XLogP1.29
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one
CID 62047463
2-(4-fluorophenyl)-1-[4-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]ethanone
CID 46441757
N-cyclopropyl-2-[4-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-oxoacetamide
CID 55799986
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-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 38987881
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 24680234
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 37278092
1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one
CID 62045729
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 55542892
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95158691
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one (CID 62045731) is 1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)Cc2csc(-c3ccco3)n2)CCN1.
What is the InChIKey of 1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one?
The InChIKey is XPNFZXSIASCLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-12-3-5-17(6-4-15-12)13(19)8-10-9-21-14(16-10)11-2-1-7-20-11/h1-2,7,9H,3-6,8H2,(H,15,18).
What are the key properties of 1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one?
1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one has a molecular weight of 305.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62045731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).