N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C19H24ClFN4O4S2 — CID 135317623

IUPACN-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCOC(C)(C)CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1(=O)=O
InChIInChI=1S/C19H24ClFN4O4S2/c1-19(2,29-3)6-8-25-16(17(26)23-12-4-5-14(21)13(20)10-12)11-15(24-31(25,27)28)18-22-7-9-30-18/h4-5,7,9-10,15-16,24H,6,8,11H2,1-3H3,(H,23,26)
InChIKeyKJPBGHSODJNELH-UHFFFAOYSA-N
MW491.01 g/mol
LogP3.34
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317623) has the molecular formula C19H24ClFN4O4S2 and a molecular weight of 491.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135317623
Molecular FormulaC19H24ClFN4O4S2
Molecular Weight491.01 g/mol
Exact Mass490.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCOC(C)(C)CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1(=O)=O
InChIInChI=1S/C19H24ClFN4O4S2/c1-19(2,29-3)6-8-25-16(17(26)23-12-4-5-14(21)13(20)10-12)11-15(24-31(25,27)28)18-22-7-9-30-18/h4-5,7,9-10,15-16,24H,6,8,11H2,1-3H3,(H,23,26)
InChIKeyKJPBGHSODJNELH-UHFFFAOYSA-N
XLogP3.34
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317589
N-(3-chloro-4-fluorophenyl)-2-(3-hydroxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317452
N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 142420079
(3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316330
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317925
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316351
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 158834665
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 135317152
(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317056
N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(2-methylpyrazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
CID 159077158
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317606
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135318357

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 135317623) is N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is COC(C)(C)CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is KJPBGHSODJNELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O4S2/c1-19(2,29-3)6-8-25-16(17(26)23-12-4-5-14(21)13(20)10-12)11-15(24-31(25,27)28)18-22-7-9-30-18/h4-5,7,9-10,15-16,24H,6,8,11H2,1-3H3,(H,23,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 491.01 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).