(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C20H21ClFN5O3S2 — CID 135317480

IUPAC(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCCn1cc(-c2csc([C@@H]3C[C@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1
InChIInChI=1S/C20H21ClFN5O3S2/c1-3-27-10-13(9-23-27)12-6-19(31-11-12)17-8-18(26(2)32(29,30)25-17)20(28)24-14-4-5-16(22)15(21)7-14/h4-7,9-11,17-18,25H,3,8H2,1-2H3,(H,24,28)/t17-,18+/m0/s1
InChIKeyLGGZPYSPTFGVLC-ZWKOTPCHSA-N
MW498.01 g/mol
LogP3.64
Rot. Bonds5

About (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317480) 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-[4-(1-ethylpyrazol-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-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135317480
Molecular FormulaC20H21ClFN5O3S2
Molecular Weight498.01 g/mol
Exact Mass497.08
IUPAC Name(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCCn1cc(-c2csc([C@@H]3C[C@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1
InChIInChI=1S/C20H21ClFN5O3S2/c1-3-27-10-13(9-23-27)12-6-19(31-11-12)17-8-18(26(2)32(29,30)25-17)20(28)24-14-4-5-16(22)15(21)7-14/h4-7,9-11,17-18,25H,3,8H2,1-2H3,(H,24,28)/t17-,18+/m0/s1
InChIKeyLGGZPYSPTFGVLC-ZWKOTPCHSA-N
XLogP3.64
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
CID 162022195
N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
CID 158970755
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420228
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420249
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(6-methyl-3-pyridinyl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146620410
(5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(2-methylpyrazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619273
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methyl-1,2,4-triazol-3-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316794
(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
(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)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316911
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316912
(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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-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-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135317480) is (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-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-[4-(1-ethylpyrazol-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-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CCn1cc(-c2csc([C@@H]3C[C@H](C(=O)Nc4ccc(F)c(Cl)c4)N(C)S(=O)(=O)N3)c2)cn1.
What is the InChIKey of (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is LGGZPYSPTFGVLC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21ClFN5O3S2/c1-3-27-10-13(9-23-27)12-6-19(31-11-12)17-8-18(26(2)32(29,30)25-17)20(28)24-14-4-5-16(22)15(21)7-14/h4-7,9-11,17-18,25H,3,8H2,1-2H3,(H,24,28)/t17-,18+/m0/s1.
What are the key properties of (3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-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 3.64, 5 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-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).