N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide

C18H22N2O4S — CID 166411407

IUPACN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NC2CCS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H22N2O4S/c1-2-17(21)20-10-5-6-13(12-20)18(22)19-15-9-11-25(23,24)16-8-4-3-7-14(15)16/h2-4,7-8,13,15H,1,5-6,9-12H2,(H,19,22)
InChIKeyALJJHRKTQIRDCE-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.45
Rot. Bonds3

About N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide

N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 166411407) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID166411407
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NC2CCS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H22N2O4S/c1-2-17(21)20-10-5-6-13(12-20)18(22)19-15-9-11-25(23,24)16-8-4-3-7-14(15)16/h2-4,7-8,13,15H,1,5-6,9-12H2,(H,19,22)
InChIKeyALJJHRKTQIRDCE-UHFFFAOYSA-N
XLogP1.45
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 55790605
(2S)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55941997
1-(cyclopropanecarbonyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
CID 51103447
N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413014
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]piperidine-3-carboxamide
CID 166412820
N-[1-(2-fluorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411319
(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889923
N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166287454
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
N-[1-(4-bromo-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413036
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 102555994
N-[1-(4-chlorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413024

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide (CID 166411407) is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)NC2CCS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is ALJJHRKTQIRDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-17(21)20-10-5-6-13(12-20)18(22)19-15-9-11-25(23,24)16-8-4-3-7-14(15)16/h2-4,7-8,13,15H,1,5-6,9-12H2,(H,19,22).
What are the key properties of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 166411407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).