N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C22H20ClFN4O2S2 — CID 156570129

IUPACN-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESC=CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(-c3ccccn3)s2)NS1=O
InChIInChI=1S/C22H20ClFN4O2S2/c1-2-11-28-19(22(29)26-14-6-7-16(24)15(23)12-14)13-18(27-32(28)30)21-9-8-20(31-21)17-5-3-4-10-25-17/h2-10,12,18-19,27H,1,11,13H2,(H,26,29)
InChIKeyDPSUIMLBTOKBSU-UHFFFAOYSA-N
MW491.01 g/mol
LogP4.71
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 156570129) has the molecular formula C22H20ClFN4O2S2 and a molecular weight of 491.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID156570129
Molecular FormulaC22H20ClFN4O2S2
Molecular Weight491.01 g/mol
Exact Mass490.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESC=CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(-c3ccccn3)s2)NS1=O
InChIInChI=1S/C22H20ClFN4O2S2/c1-2-11-28-19(22(29)26-14-6-7-16(24)15(23)12-14)13-18(27-32(28)30)21-9-8-20(31-21)17-5-3-4-10-25-17/h2-10,12,18-19,27H,1,11,13H2,(H,26,29)
InChIKeyDPSUIMLBTOKBSU-UHFFFAOYSA-N
XLogP4.71
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-(5-fluorothiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420083
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-2-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316475
5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide
CID 142420096
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317126
(3S,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420052
N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 156570390
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 161341708
5-[4-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142419962
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 156758365
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317161
5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 156570307
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316998

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 156570129) is N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide is C=CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(-c3ccccn3)s2)NS1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is DPSUIMLBTOKBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S2/c1-2-11-28-19(22(29)26-14-6-7-16(24)15(23)12-14)13-18(27-32(28)30)21-9-8-20(31-21)17-5-3-4-10-25-17/h2-10,12,18-19,27H,1,11,13H2,(H,26,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 491.01 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 156570129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).