N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

C18H21ClFN3O3S2 — CID 156570022

IUPACN-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCOCCN1C(c2cccs2)CC(C(=O)Nc2ccc(F)c(Cl)c2)N(C)S1=O
InChIInChI=1S/C18H21ClFN3O3S2/c1-22-16(18(24)21-12-5-6-14(20)13(19)10-12)11-15(17-4-3-9-27-17)23(28(22)25)7-8-26-2/h3-6,9-10,15-16H,7-8,11H2,1-2H3,(H,21,24)
InChIKeyKQFPQLUGWPHIBY-UHFFFAOYSA-N
MW445.97 g/mol
LogP3.45
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 156570022) has the molecular formula C18H21ClFN3O3S2 and a molecular weight of 445.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
PubChem CID156570022
Molecular FormulaC18H21ClFN3O3S2
Molecular Weight445.97 g/mol
Exact Mass445.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCOCCN1C(c2cccs2)CC(C(=O)Nc2ccc(F)c(Cl)c2)N(C)S1=O
InChIInChI=1S/C18H21ClFN3O3S2/c1-22-16(18(24)21-12-5-6-14(20)13(19)10-12)11-15(17-4-3-9-27-17)23(28(22)25)7-8-26-2/h3-6,9-10,15-16H,7-8,11H2,1-2H3,(H,21,24)
InChIKeyKQFPQLUGWPHIBY-UHFFFAOYSA-N
XLogP3.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570252
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 135317152
N-(3-chloro-4-fluorophenyl)-5-(5-fluorothiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420083
N-(3-chloro-4-fluorophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895936
N-(4-fluorophenyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570501
(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
2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 26508346
N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42653508
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
5-(1,3-benzothiazol-5-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 156570307
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
N-(3-chloro-4-fluorophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075518

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (CID 156570022) is N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is COCCN1C(c2cccs2)CC(C(=O)Nc2ccc(F)c(Cl)c2)N(C)S1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is KQFPQLUGWPHIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3S2/c1-22-16(18(24)21-12-5-6-14(20)13(19)10-12)11-15(17-4-3-9-27-17)23(28(22)25)7-8-26-2/h3-6,9-10,15-16H,7-8,11H2,1-2H3,(H,21,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(2-methoxyethyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 156570022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).