N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane
C60H63Cl3F3N15O9S6 — CID 158112819
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane
SMILESC.C.C.CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cc(-c3cncnc3)cs2)NS1(=O)=O.CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2cc(-c3cncnc3)cs2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(-c3cncnc3)cs2)NS1(=O)=O
InChIInChI=1S/3C19H17ClFN5O3S2.3CH4/c3*1-26-17(19(27)24-13-2-3-15(21)14(20)5-13)6-16(25-31(26,28)29)18-4-11(9-30-18)12-7-22-10-23-8-12;;;/h3*2-5,7-10,16-17,25H,6H2,1H3,(H,24,27);3*1H4/t2*16-,17+;;;;/m10..../s1
InChIKeyFQQJZWKQDYIECC-JGKJLYCMSA-N
MW1494.01 g/mol
LogP11.56
Rot. Bonds12
About N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane (PubChem CID 158112819) has the molecular formula C60H63Cl3F3N15O9S6 and a molecular weight of 1494.01 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane.
Molecular Properties
| Compound Name | N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane |
|---|---|
| PubChem CID | 158112819 |
| Molecular Formula | C60H63Cl3F3N15O9S6 |
| Molecular Weight | 1494.01 g/mol |
| Exact Mass | 1491.23 |
| IUPAC Name | N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane |
| SMILES | C.C.C.CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cc(-c3cncnc3)cs2)NS1(=O)=O.CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2cc(-c3cncnc3)cs2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(-c3cncnc3)cs2)NS1(=O)=O |
| InChI | InChI=1S/3C19H17ClFN5O3S2.3CH4/c3*1-26-17(19(27)24-13-2-3-15(21)14(20)5-13)6-16(25-31(26,28)29)18-4-11(9-30-18)12-7-22-10-23-8-12;;;/h3*2-5,7-10,16-17,25H,6H2,1H3,(H,24,27);3*1H4/t2*16-,17+;;;;/m10..../s1 |
| InChIKey | FQQJZWKQDYIECC-JGKJLYCMSA-N |
| XLogP | 11.56 |
| TPSA | 312.87 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 96 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1494.01 |
| LogP ≤ 5 | 11.56 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane (CID 158112819) is N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane is C.C.C.CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cc(-c3cncnc3)cs2)NS1(=O)=O.CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2cc(-c3cncnc3)cs2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(-c3cncnc3)cs2)NS1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane?
The InChIKey is FQQJZWKQDYIECC-JGKJLYCMSA-N. The full InChI is InChI=1S/3C19H17ClFN5O3S2.3CH4/c3*1-26-17(19(27)24-13-2-3-15(21)14(20)5-13)6-16(25-31(26,28)29)18-4-11(9-30-18)12-7-22-10-23-8-12;;;/h3*2-5,7-10,16-17,25H,6H2,1H3,(H,24,27);3*1H4/t2*16-,17+;;;;/m10..../s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane?
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane has a molecular weight of 1494.01 g/mol, XLogP of 11.56, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(4-pyrimidin-5-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide;methane is sourced from PubChem (CID 158112819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158112819 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.