N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide

C16H17ClF4N4OS2 — CID 142420034

IUPACN-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide
SMILESCS1(C)NC(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cnc(C(F)(F)F)s2)N1
InChIInChI=1S/C16H17ClF4N4OS2/c1-28(2)24-11(13-7-22-15(27-13)16(19,20)21)6-12(25-28)14(26)23-8-3-4-10(18)9(17)5-8/h3-5,7,11-12,24-25H,6H2,1-2H3,(H,23,26)
InChIKeyOIRHKIIXNMTEGX-UHFFFAOYSA-N
MW456.92 g/mol
LogP4.48
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142420034) has the molecular formula C16H17ClF4N4OS2 and a molecular weight of 456.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide
PubChem CID142420034
Molecular FormulaC16H17ClF4N4OS2
Molecular Weight456.92 g/mol
Exact Mass456.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide
SMILESCS1(C)NC(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cnc(C(F)(F)F)s2)N1
InChIInChI=1S/C16H17ClF4N4OS2/c1-28(2)24-11(13-7-22-15(27-13)16(19,20)21)6-12(25-28)14(26)23-8-3-4-10(18)9(17)5-8/h3-5,7,11-12,24-25H,6H2,1-2H3,(H,23,26)
InChIKeyOIRHKIIXNMTEGX-UHFFFAOYSA-N
XLogP4.48
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide (CID 142420034) is N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide is CS1(C)NC(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cnc(C(F)(F)F)s2)N1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is OIRHKIIXNMTEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF4N4OS2/c1-28(2)24-11(13-7-22-15(27-13)16(19,20)21)6-12(25-28)14(26)23-8-3-4-10(18)9(17)5-8/h3-5,7,11-12,24-25H,6H2,1-2H3,(H,23,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 456.92 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1,1-dimethyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142420034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).