2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one

C17H20ClN3O2S — CID 23371575

IUPAC2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one
SMILESCC1SC(C2=CCN(CC(O)c3ccccc3Cl)CC2)=NNC1=O
InChIInChI=1S/C17H20ClN3O2S/c1-11-16(23)19-20-17(24-11)12-6-8-21(9-7-12)10-15(22)13-4-2-3-5-14(13)18/h2-6,11,15,22H,7-10H2,1H3,(H,19,23)
InChIKeyLLFNXMGJONANEE-UHFFFAOYSA-N
MW365.89 g/mol
LogP2.57
Rot. Bonds4

About 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one

2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one (PubChem CID 23371575) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one.

Molecular Properties

Compound Name2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one
PubChem CID23371575
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one
SMILESCC1SC(C2=CCN(CC(O)c3ccccc3Cl)CC2)=NNC1=O
InChIInChI=1S/C17H20ClN3O2S/c1-11-16(23)19-20-17(24-11)12-6-8-21(9-7-12)10-15(22)13-4-2-3-5-14(13)18/h2-6,11,15,22H,7-10H2,1H3,(H,19,23)
InChIKeyLLFNXMGJONANEE-UHFFFAOYSA-N
XLogP2.57
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-4H-1,3,4-thiadiazin-5-one
CID 23371608
1-(2-chlorophenyl)-2-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]ethanol
CID 111858425
1-[4-[2-(2-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 56686977
2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 55989486
(2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 124780336
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 110911100
(1R)-1-(2-chlorophenyl)-2-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanol
CID 95978859
3-[1-(2-hydroxy-2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 23371601
1-(2-chlorophenyl)-2-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanol
CID 111512129
1-(2,4-dichlorophenyl)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
CID 54565754
ethyl 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]acetate
CID 110891469
(1R)-1-(2-chlorophenyl)-2-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanol
CID 97069134

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one?
The IUPAC name of 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one (CID 23371575) is 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one.
What is the SMILES notation for 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one?
The canonical SMILES for 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one is CC1SC(C2=CCN(CC(O)c3ccccc3Cl)CC2)=NNC1=O.
What is the InChIKey of 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one?
The InChIKey is LLFNXMGJONANEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-11-16(23)19-20-17(24-11)12-6-8-21(9-7-12)10-15(22)13-4-2-3-5-14(13)18/h2-6,11,15,22H,7-10H2,1H3,(H,19,23).
What are the key properties of 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one?
2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one has a molecular weight of 365.89 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,6-dihydro-2H-pyridin-4-yl]-6-methyl-4H-1,3,4-thiadiazin-5-one is sourced from PubChem (CID 23371575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).