N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C20H21ClFN5OS2 — CID 142419989

IUPACN-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCS1(C)NC(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ncc(-c3cccnc3)s2)N1
InChIInChI=1S/C20H21ClFN5OS2/c1-30(2)26-16(19(28)25-13-5-6-15(22)14(21)8-13)9-17(27-30)20-24-11-18(29-20)12-4-3-7-23-10-12/h3-8,10-11,16-17,26-27H,9H2,1-2H3,(H,25,28)
InChIKeyBDHWSJJAYLOVHS-UHFFFAOYSA-N
MW466.01 g/mol
LogP4.52
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142419989) has the molecular formula C20H21ClFN5OS2 and a molecular weight of 466.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID142419989
Molecular FormulaC20H21ClFN5OS2
Molecular Weight466.01 g/mol
Exact Mass465.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCS1(C)NC(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ncc(-c3cccnc3)s2)N1
InChIInChI=1S/C20H21ClFN5OS2/c1-30(2)26-16(19(28)25-13-5-6-15(22)14(21)8-13)9-17(27-30)20-24-11-18(29-20)12-4-3-7-23-10-12/h3-8,10-11,16-17,26-27H,9H2,1-2H3,(H,25,28)
InChIKeyBDHWSJJAYLOVHS-UHFFFAOYSA-N
XLogP4.52
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317914
(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
N-(3-chloro-4-fluorophenyl)-5-[5-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 160825394
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1H-pyrazol-4-yl)-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide;methane
CID 157057245
(3S,5R)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)imidazol-4-yl]-1,3-thiazol-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 153493143
(3R,5S)-N-(3-cyano-4-fluorophenyl)-2-methyl-5-[5-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317096
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317107
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)-1,3-thiazol-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1H-imidazol-5-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-5-[5-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 158596121
N-(3-chloro-4-fluorophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 30365439
(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
3-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-N-quinolin-7-yl-1,2,6-thiadiazinane-3,5-dicarboxamide
CID 148845743
N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 156570390

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 142419989) is N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is CS1(C)NC(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ncc(-c3cccnc3)s2)N1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is BDHWSJJAYLOVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5OS2/c1-30(2)26-16(19(28)25-13-5-6-15(22)14(21)8-13)9-17(27-30)20-24-11-18(29-20)12-4-3-7-23-10-12/h3-8,10-11,16-17,26-27H,9H2,1-2H3,(H,25,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 466.01 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-(5-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142419989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).