1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one

C18H20N2O4S — CID 171139510

IUPAC1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(CO)cs1)N1CCCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C18H20N2O4S/c21-11-14-10-16(25-13-14)2-3-17(22)19-5-1-6-20(8-7-19)18(23)15-4-9-24-12-15/h2-4,9-10,12-13,21H,1,5-8,11H2
InChIKeyFKOLKPWJPUKACB-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.22
Rot. Bonds4

About 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one

1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 171139510) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID171139510
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(CO)cs1)N1CCCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C18H20N2O4S/c21-11-14-10-16(25-13-14)2-3-17(22)19-5-1-6-20(8-7-19)18(23)15-4-9-24-12-15/h2-4,9-10,12-13,21H,1,5-8,11H2
InChIKeyFKOLKPWJPUKACB-UHFFFAOYSA-N
XLogP2.22
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139730
(E)-1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 33017857
(E)-3-(4-ethoxyphenyl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 33018041
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 33018549
1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139322
furan-3-yl-[4-[3-(hydroxymethyl)anilino]piperidin-1-yl]methanone
CID 99832210
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(furan-3-yl)methanone
CID 53016384
3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
CID 171139940
furan-3-yl-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 47381052
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
furan-3-yl-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 121200631
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 38496850

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one (CID 171139510) is 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one is O=C(C=Cc1cc(CO)cs1)N1CCCN(C(=O)c2ccoc2)CC1.
What is the InChIKey of 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is FKOLKPWJPUKACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-11-14-10-16(25-13-14)2-3-17(22)19-5-1-6-20(8-7-19)18(23)15-4-9-24-12-15/h2-4,9-10,12-13,21H,1,5-8,11H2.
What are the key properties of 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one has a molecular weight of 360.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171139510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).