N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C21H29ClFN5O3S2 — CID 142420079

IUPACN-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCCCN(CCC)CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1(=O)=O
InChIInChI=1S/C21H29ClFN5O3S2/c1-3-8-27(9-4-2)10-11-28-19(20(29)25-15-5-6-17(23)16(22)13-15)14-18(26-33(28,30)31)21-24-7-12-32-21/h5-7,12-13,18-19,26H,3-4,8-11,14H2,1-2H3,(H,25,29)
InChIKeyVGPIYDMYKSUCIO-UHFFFAOYSA-N
MW518.08 g/mol
LogP3.65
Rot. Bonds10

About N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142420079) has the molecular formula C21H29ClFN5O3S2 and a molecular weight of 518.08 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID142420079
Molecular FormulaC21H29ClFN5O3S2
Molecular Weight518.08 g/mol
Exact Mass517.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCCCN(CCC)CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1(=O)=O
InChIInChI=1S/C21H29ClFN5O3S2/c1-3-8-27(9-4-2)10-11-28-19(20(29)25-15-5-6-17(23)16(22)13-15)14-18(26-33(28,30)31)21-24-7-12-32-21/h5-7,12-13,18-19,26H,3-4,8-11,14H2,1-2H3,(H,25,29)
InChIKeyVGPIYDMYKSUCIO-UHFFFAOYSA-N
XLogP3.65
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.08
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-2-(3-hydroxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317452
(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-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317623
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
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135318357
(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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-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-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 142420079) is N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-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-[2-(dipropylamino)ethyl]-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-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is CCCN(CCC)CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is VGPIYDMYKSUCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN5O3S2/c1-3-8-27(9-4-2)10-11-28-19(20(29)25-15-5-6-17(23)16(22)13-15)14-18(26-33(28,30)31)21-24-7-12-32-21/h5-7,12-13,18-19,26H,3-4,8-11,14H2,1-2H3,(H,25,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 518.08 g/mol, XLogP of 3.65, 10 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-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142420079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).