1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one

C13H16N2O2S — CID 55152085

IUPAC1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one
SMILESCc1ccsc1/C=C/C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H16N2O2S/c1-10-5-9-18-11(10)2-3-13(17)15-7-4-12(16)14-6-8-15/h2-3,5,9H,4,6-8H2,1H3,(H,14,16)/b3-2+
InChIKeyHIXVGSKNHSUKHM-NSCUHMNNSA-N
MW264.35 g/mol
LogP1.42
Rot. Bonds2

About 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one

1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one (PubChem CID 55152085) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one
PubChem CID55152085
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one
SMILESCc1ccsc1/C=C/C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H16N2O2S/c1-10-5-9-18-11(10)2-3-13(17)15-7-4-12(16)14-6-8-15/h2-3,5,9H,4,6-8H2,1H3,(H,14,16)/b3-2+
InChIKeyHIXVGSKNHSUKHM-NSCUHMNNSA-N
XLogP1.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2E)-N-[3-(Methylamino)propyl]-3-(thiophen-2-yl)prop-2-enamide
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CID 725583
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 2132194
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide
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N-[2-(dimethylamino)ethyl]-2-hydroxy-6-methyl-N-[(3-methyl-2-thienyl)methyl]nicotinamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one (CID 55152085) is 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one is Cc1ccsc1/C=C/C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one?
The InChIKey is HIXVGSKNHSUKHM-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-10-5-9-18-11(10)2-3-13(17)15-7-4-12(16)14-6-8-15/h2-3,5,9H,4,6-8H2,1H3,(H,14,16)/b3-2+.
What are the key properties of 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one?
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one has a molecular weight of 264.35 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 55152085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).