N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide

C22H18F3N5O2S2 — CID 162688111

IUPACN-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCS(=O)CC3)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H18F3N5O2S2/c1-13-9-16(11-17(27-13)22(23,24)25)19-18(15-4-2-3-14(10-15)12-26)28-20(33-19)29-21(31)30-5-7-34(32)8-6-30/h2-4,9-11H,5-8H2,1H3,(H,28,29,31)
InChIKeyADLBWIAMBJMTER-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.67
Rot. Bonds3

About N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide

N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide (PubChem CID 162688111) has the molecular formula C22H18F3N5O2S2 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide
PubChem CID162688111
Molecular FormulaC22H18F3N5O2S2
Molecular Weight505.55 g/mol
Exact Mass505.09
IUPAC NameN-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide
SMILESCc1cc(-c2sc(NC(=O)N3CCS(=O)CC3)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H18F3N5O2S2/c1-13-9-16(11-17(27-13)22(23,24)25)19-18(15-4-2-3-14(10-15)12-26)28-20(33-19)29-21(31)30-5-7-34(32)8-6-30/h2-4,9-11H,5-8H2,1H3,(H,28,29,31)
InChIKeyADLBWIAMBJMTER-UHFFFAOYSA-N
XLogP4.67
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide (CID 162688111) is N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCS(=O)CC3)nc2-c2cccc(C#N)c2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide?
The InChIKey is ADLBWIAMBJMTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S2/c1-13-9-16(11-17(27-13)22(23,24)25)19-18(15-4-2-3-14(10-15)12-26)28-20(33-19)29-21(31)30-5-7-34(32)8-6-30/h2-4,9-11H,5-8H2,1H3,(H,28,29,31).
What are the key properties of N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide?
N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]-1-oxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 162688111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).