(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one

C14H18N2OS — CID 72696381

IUPAC(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C14H18N2OS/c17-14(2-1-11-3-4-18-10-11)16-8-12-5-13(9-16)7-15-6-12/h1-4,10,12-13,15H,5-9H2/b2-1+/t12-,13+
InChIKeyKDYNFWPVSZSDBS-DQOPJHAQSA-N
MW262.38 g/mol
LogP1.83
Rot. Bonds2

About (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one

(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 72696381) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID72696381
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C14H18N2OS/c17-14(2-1-11-3-4-18-10-11)16-8-12-5-13(9-16)7-15-6-12/h1-4,10,12-13,15H,5-9H2/b2-1+/t12-,13+
InChIKeyKDYNFWPVSZSDBS-DQOPJHAQSA-N
XLogP1.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.83
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

(E)-1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 72696380
(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
CID 72696376
3-thiophen-3-yl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71960797
(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 75407584
(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 9168487
(E)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 59261953
(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 97353958
(E)-1-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 126853450
4-methyl-1-thiophen-3-ylpent-1-en-3-one
CID 54153375
(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
CID 18436648
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 40673418
1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one
CID 3835086

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 72696381) is (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one is O=C(/C=C/c1ccsc1)N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is KDYNFWPVSZSDBS-DQOPJHAQSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-14(2-1-11-3-4-18-10-11)16-8-12-5-13(9-16)7-15-6-12/h1-4,10,12-13,15H,5-9H2/b2-1+/t12-,13+.
What are the key properties of (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 262.38 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 72696381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).