(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

C18H18ClFN6O3S2 — CID 153493143

IUPAC(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
SMILES[2H]C([2H])([2H])N1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3cn(C([2H])([2H])[2H])cn3)s2)NS1(=O)=O
InChIInChI=1S/C18H18ClFN6O3S2/c1-25-8-14(22-9-25)16-7-21-18(30-16)13-6-15(26(2)31(28,29)24-13)17(27)23-10-3-4-12(20)11(19)5-10/h3-5,7-9,13,15,24H,6H2,1-2H3,(H,23,27)/t13-,15+/m1/s1/i1D3,2D3
InChIKeyXVKTYEAUJPZPDZ-BMJHUOGNSA-N
MW491.00 g/mol
LogP2.55
Rot. Bonds6

About (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

(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 (PubChem CID 153493143) has the molecular formula C18H18ClFN6O3S2 and a molecular weight of 491.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153493143
Molecular FormulaC18H18ClFN6O3S2
Molecular Weight491.00 g/mol
Exact Mass490.09
IUPAC Name(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
SMILES[2H]C([2H])([2H])N1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3cn(C([2H])([2H])[2H])cn3)s2)NS1(=O)=O
InChIInChI=1S/C18H18ClFN6O3S2/c1-25-8-14(22-9-25)16-7-21-18(30-16)13-6-15(26(2)31(28,29)24-13)17(27)23-10-3-4-12(20)11(19)5-10/h3-5,7-9,13,15,24H,6H2,1-2H3,(H,23,27)/t13-,15+/m1/s1/i1D3,2D3
InChIKeyXVKTYEAUJPZPDZ-BMJHUOGNSA-N
XLogP2.55
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

N-(3-bromo-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 153493220
(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
(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
(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
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
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
5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(trideuteriomethyl)-1,2,6-thiadiazinane-3-carboxamide
CID 153493251
2-(3-chloro-4-fluorophenyl)-1-[2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinan-3-yl]ethanone
CID 163881088
(3S,5R)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)imidazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 153493162
(3S,5R)-5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-5-(5-bromo-1,3-thiazol-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxylic acid;3-chloro-4-fluoroaniline;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;tributyl-(1-methylimidazol-4-yl)stannane
CID 160859922
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])N1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3cn(C([2H])([2H])[2H])cn3)s2)NS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is XVKTYEAUJPZPDZ-BMJHUOGNSA-N. The full InChI is InChI=1S/C18H18ClFN6O3S2/c1-25-8-14(22-9-25)16-7-21-18(30-16)13-6-15(26(2)31(28,29)24-13)17(27)23-10-3-4-12(20)11(19)5-10/h3-5,7-9,13,15,24H,6H2,1-2H3,(H,23,27)/t13-,15+/m1/s1/i1D3,2D3.
What are the key properties of (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?
(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 has a molecular weight of 491.00 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153493143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).