(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

C20H21ClFN5O3S2 — CID 135317161

IUPAC(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
SMILESCc1c(-c2ccc([C@@H]3C[C@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)s2)cnn1C
InChIInChI=1S/C20H21ClFN5O3S2/c1-11-13(10-23-26(11)2)18-6-7-19(31-18)16-9-17(27(3)32(29,30)25-16)20(28)24-12-4-5-15(22)14(21)8-12/h4-8,10,16-17,25H,9H2,1-3H3,(H,24,28)/t16-,17+/m0/s1
InChIKeyMNCPGMRGRBCECE-DLBZAZTESA-N
MW498.01 g/mol
LogP3.47
Rot. Bonds4

About (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

(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 (PubChem CID 135317161) has the molecular formula C20H21ClFN5O3S2 and a molecular weight of 498.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135317161
Molecular FormulaC20H21ClFN5O3S2
Molecular Weight498.01 g/mol
Exact Mass497.08
IUPAC Name(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
SMILESCc1c(-c2ccc([C@@H]3C[C@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)s2)cnn1C
InChIInChI=1S/C20H21ClFN5O3S2/c1-11-13(10-23-26(11)2)18-6-7-19(31-18)16-9-17(27(3)32(29,30)25-16)20(28)24-12-4-5-15(22)14(21)8-12/h4-8,10,16-17,25H,9H2,1-3H3,(H,24,28)/t16-,17+/m0/s1
InChIKeyMNCPGMRGRBCECE-DLBZAZTESA-N
XLogP3.47
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 161341708
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)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316998
(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-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 135317221
(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
(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-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
(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
(3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420326

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(-c2ccc([C@@H]3C[C@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)s2)cnn1C.
What is the InChIKey of (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?
The InChIKey is MNCPGMRGRBCECE-DLBZAZTESA-N. The full InChI is InChI=1S/C20H21ClFN5O3S2/c1-11-13(10-23-26(11)2)18-6-7-19(31-18)16-9-17(27(3)32(29,30)25-16)20(28)24-12-4-5-15(22)14(21)8-12/h4-8,10,16-17,25H,9H2,1-3H3,(H,24,28)/t16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.01 g/mol, XLogP of 3.47, 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)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).