(E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C20H22N2O3S — CID 42522859

IUPAC(E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H22N2O3S/c23-20(8-6-17-4-2-12-26-17)22-9-1-3-16(14-22)21-15-5-7-18-19(13-15)25-11-10-24-18/h2,4-8,12-13,16,21H,1,3,9-11,14H2/b8-6+/t16-/m0/s1
InChIKeyJHUAUZSNMLVLBJ-BVBGJJFLSA-N
MW370.47 g/mol
LogP3.64
Rot. Bonds4

About (E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 42522859) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID42522859
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C20H22N2O3S/c23-20(8-6-17-4-2-12-26-17)22-9-1-3-16(14-22)21-15-5-7-18-19(13-15)25-11-10-24-18/h2,4-8,12-13,16,21H,1,3,9-11,14H2/b8-6+/t16-/m0/s1
InChIKeyJHUAUZSNMLVLBJ-BVBGJJFLSA-N
XLogP3.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 45193328
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42198210
3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512
[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126439598
2-butoxy-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
CID 95714486
[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42526180
(5-chloro-3-methyl-1H-indol-2-yl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 25276857
1-[3-(methylaminomethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 61205655
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94131967

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 42522859) is (E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is JHUAUZSNMLVLBJ-BVBGJJFLSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-20(8-6-17-4-2-12-26-17)22-9-1-3-16(14-22)21-15-5-7-18-19(13-15)25-11-10-24-18/h2,4-8,12-13,16,21H,1,3,9-11,14H2/b8-6+/t16-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 370.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 42522859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).