3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one

C20H27Cl2N3O3S — CID 66999132

IUPAC3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCN2CCCCC2)S(=O)(=O)C1
InChIInChI=1S/C20H27Cl2N3O3S/c21-18-7-5-17(15-19(18)22)6-8-20(26)24-13-14-25(29(27,28)16-24)12-4-11-23-9-2-1-3-10-23/h5-8,15H,1-4,9-14,16H2
InChIKeyPYKACPKMFNESTF-UHFFFAOYSA-N
MW460.43 g/mol
LogP3.31
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one

3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one (PubChem CID 66999132) has the molecular formula C20H27Cl2N3O3S and a molecular weight of 460.43 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one
PubChem CID66999132
Molecular FormulaC20H27Cl2N3O3S
Molecular Weight460.43 g/mol
Exact Mass459.12
IUPAC Name3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCN2CCCCC2)S(=O)(=O)C1
InChIInChI=1S/C20H27Cl2N3O3S/c21-18-7-5-17(15-19(18)22)6-8-20(26)24-13-14-25(29(27,28)16-24)12-4-11-23-9-2-1-3-10-23/h5-8,15H,1-4,9-14,16H2
InChIKeyPYKACPKMFNESTF-UHFFFAOYSA-N
XLogP3.31
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356
1-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
CID 25032088
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(3-oxopiperidin-1-yl)propyl]-1,4-diazepan-5-one
CID 123641155
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 172711510
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide
CID 44529377
1-[4-(3,4-dichlorophenyl)but-3-enyl]piperidine;hydrochloride
CID 139776337
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one (CID 66999132) is 3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one is O=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCN2CCCCC2)S(=O)(=O)C1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one?
The InChIKey is PYKACPKMFNESTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O3S/c21-18-7-5-17(15-19(18)22)6-8-20(26)24-13-14-25(29(27,28)16-24)12-4-11-23-9-2-1-3-10-23/h5-8,15H,1-4,9-14,16H2.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one?
3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one has a molecular weight of 460.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one is sourced from PubChem (CID 66999132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).