1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one

C20H26N2O4S — CID 166407399

IUPAC1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCS(=O)(=O)[C@@H](C)C2)(c2ccccc2)CC1
InChIInChI=1S/C20H26N2O4S/c1-3-18(23)21-11-9-20(10-12-21,17-7-5-4-6-8-17)19(24)22-13-14-27(25,26)16(2)15-22/h3-8,16H,1,9-15H2,2H3/t16-/m0/s1
InChIKeyJNLLLSMBWRAEAW-INIZCTEOSA-N
MW390.51 g/mol
LogP1.38
Rot. Bonds3

About 1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one

1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 166407399) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
PubChem CID166407399
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCS(=O)(=O)[C@@H](C)C2)(c2ccccc2)CC1
InChIInChI=1S/C20H26N2O4S/c1-3-18(23)21-11-9-20(10-12-21,17-7-5-4-6-8-17)19(24)22-13-14-27(25,26)16(2)15-22/h3-8,16H,1,9-15H2,2H3/t16-/m0/s1
InChIKeyJNLLLSMBWRAEAW-INIZCTEOSA-N
XLogP1.38
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.38
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

1-[(2R)-2-methyl-1,1-dioxo-1,4-thiazinan-4-yl]prop-2-en-1-one
CID 136588916
(3aS,7aR)-1-methyl-5-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 167875693
tert-butyl 1-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)azetidine-3-carboxylate
CID 154802583
1-[4-[(3S)-3-methylthiomorpholine-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one
CID 167766544
1-ethyl-4-(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)-1,4-diazepan-2-one
CID 166405931
[(3R)-3-methylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 81426595
N-(3-methyl-2,4-dioxoimidazolidin-1-yl)-4-phenyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405919
benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate
CID 166412679
(4-bromo-3-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 114683504
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419
ethane;(4-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 144893493

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one (CID 166407399) is 1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCS(=O)(=O)[C@@H](C)C2)(c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is JNLLLSMBWRAEAW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-18(23)21-11-9-20(10-12-21,17-7-5-4-6-8-17)19(24)22-13-14-27(25,26)16(2)15-22/h3-8,16H,1,9-15H2,2H3/t16-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one?
1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 390.51 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl]-4-phenylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166407399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).