(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

C19H19ClFN5O3S2 — CID 135317126

IUPAC(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
SMILESCN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccc(-c3cn(C)cn3)s2)NS1(=O)=O
InChIInChI=1S/C19H19ClFN5O3S2/c1-25-9-15(22-10-25)18-6-5-17(30-18)14-8-16(26(2)31(28,29)24-14)19(27)23-11-3-4-13(21)12(20)7-11/h3-7,9-10,14,16,24H,8H2,1-2H3,(H,23,27)/t14-,16+/m0/s1
InChIKeyJJGVJKWFQABPFU-GOEBONIOSA-N
MW483.98 g/mol
LogP3.16
Rot. Bonds4

About (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

(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 (PubChem CID 135317126) has the molecular formula C19H19ClFN5O3S2 and a molecular weight of 483.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135317126
Molecular FormulaC19H19ClFN5O3S2
Molecular Weight483.98 g/mol
Exact Mass483.06
IUPAC Name(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
SMILESCN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccc(-c3cn(C)cn3)s2)NS1(=O)=O
InChIInChI=1S/C19H19ClFN5O3S2/c1-25-9-15(22-10-25)18-6-5-17(30-18)14-8-16(26(2)31(28,29)24-14)19(27)23-11-3-4-13(21)12(20)7-11/h3-7,9-10,14,16,24H,8H2,1-2H3,(H,23,27)/t14-,16+/m0/s1
InChIKeyJJGVJKWFQABPFU-GOEBONIOSA-N
XLogP3.16
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316998
N-(3-chloro-4-fluorophenyl)-5-[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135318405
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317161
(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
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 135317221
(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
(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316782
5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316786
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
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)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420162

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccc(-c3cn(C)cn3)s2)NS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is JJGVJKWFQABPFU-GOEBONIOSA-N. The full InChI is InChI=1S/C19H19ClFN5O3S2/c1-25-9-15(22-10-25)18-6-5-17(30-18)14-8-16(26(2)31(28,29)24-14)19(27)23-11-3-4-13(21)12(20)7-11/h3-7,9-10,14,16,24H,8H2,1-2H3,(H,23,27)/t14-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.98 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135317126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).