N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C36H40Cl2F2N8O8S4 — CID 158834665

IUPACN-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CC1CCCO1.O=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CC1CCCO1
InChIInChI=1S/2C18H20ClFN4O4S2/c2*19-13-8-11(3-4-14(13)20)22-17(25)16-9-15(18-21-5-7-29-18)23-30(26,27)24(16)10-12-2-1-6-28-12/h2*3-5,7-8,12,15-16,23H,1-2,6,9-10H2,(H,22,25)
InChIKeyIXMDBTNRAJRKHI-UHFFFAOYSA-N
MW949.93 g/mol
LogP5.41
Rot. Bonds10

About N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 158834665) has the molecular formula C36H40Cl2F2N8O8S4 and a molecular weight of 949.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID158834665
Molecular FormulaC36H40Cl2F2N8O8S4
Molecular Weight949.93 g/mol
Exact Mass948.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CC1CCCO1.O=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CC1CCCO1
InChIInChI=1S/2C18H20ClFN4O4S2/c2*19-13-8-11(3-4-14(13)20)22-17(25)16-9-15(18-21-5-7-29-18)23-30(26,27)24(16)10-12-2-1-6-28-12/h2*3-5,7-8,12,15-16,23H,1-2,6,9-10H2,(H,22,25)
InChIKeyIXMDBTNRAJRKHI-UHFFFAOYSA-N
XLogP5.41
TPSA201.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.93
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316351
N-(3-chloro-4-fluorophenyl)-2-(3-hydroxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317452
(3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316330
N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 142420079
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317589
N-(3-chloro-4-fluorophenyl)-2-(3-methoxy-3-methylbutyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317623
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(2-phenylmethoxyethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317925
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 135317152
N-(3-chloro-4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 124504771
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
(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317056
(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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 158834665) is N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CC1CCCO1.O=C(Nc1ccc(F)c(Cl)c1)C1CC(c2nccs2)NS(=O)(=O)N1CC1CCCO1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is IXMDBTNRAJRKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20ClFN4O4S2/c2*19-13-8-11(3-4-14(13)20)22-17(25)16-9-15(18-21-5-7-29-18)23-30(26,27)24(16)10-12-2-1-6-28-12/h2*3-5,7-8,12,15-16,23H,1-2,6,9-10H2,(H,22,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 949.93 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(oxolan-2-ylmethyl)-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 158834665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).