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

C22H20F2N6O2S2 — CID 162688302

IUPACN-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide
SMILES[H]N=S1(=O)CCN(C(=O)Nc2nc(-c3cccc(C#N)c3)c(-c3cc(C)nc(C(F)F)c3)s2)CC1
InChIInChI=1S/C22H20F2N6O2S2/c1-13-9-16(11-17(27-13)20(23)24)19-18(15-4-2-3-14(10-15)12-25)28-21(33-19)29-22(31)30-5-7-34(26,32)8-6-30/h2-4,9-11,20,26H,5-8H2,1H3,(H,28,29,31)
InChIKeySEIQILTVKFVMOI-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.88
Rot. Bonds4

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

N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide (PubChem CID 162688302) has the molecular formula C22H20F2N6O2S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide
PubChem CID162688302
Molecular FormulaC22H20F2N6O2S2
Molecular Weight502.57 g/mol
Exact Mass502.11
IUPAC NameN-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide
SMILES[H]N=S1(=O)CCN(C(=O)Nc2nc(-c3cccc(C#N)c3)c(-c3cc(C)nc(C(F)F)c3)s2)CC1
InChIInChI=1S/C22H20F2N6O2S2/c1-13-9-16(11-17(27-13)20(23)24)19-18(15-4-2-3-14(10-15)12-25)28-21(33-19)29-22(31)30-5-7-34(26,32)8-6-30/h2-4,9-11,20,26H,5-8H2,1H3,(H,28,29,31)
InChIKeySEIQILTVKFVMOI-UHFFFAOYSA-N
XLogP4.88
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide with MolForge

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Related Compounds

1-(5'-Cyano-4-(4-(trifluoromethyl)thiazol-2-yl)-3,3'-bipyridin-6-yl)-3-ethylurea
CID 44205421
US20230293517, Example 6.108
CID 162688052
US20230293517, Example 6.66
CID 162688073
US20230293517, Example 6.68
CID 162688075
US20230293517, Example 16.6
CID 162688084
US20230293517, Example 6.19
CID 162688108
US20230293517, Example 16.2
CID 162688111
US20230293517, Example 4.7
CID 162688141
US20230293517, Example 6.67
CID 162688223
US20230293517, Example 13.13
CID 162688260
US20230293517, Example 6.69
CID 162688268
US20230293517, Example 6.99
CID 162688331

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide (CID 162688302) is N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide is [H]N=S1(=O)CCN(C(=O)Nc2nc(-c3cccc(C#N)c3)c(-c3cc(C)nc(C(F)F)c3)s2)CC1.
What is the InChIKey of N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide?
The InChIKey is SEIQILTVKFVMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2S2/c1-13-9-16(11-17(27-13)20(23)24)19-18(15-4-2-3-14(10-15)12-25)28-21(33-19)29-22(31)30-5-7-34(26,32)8-6-30/h2-4,9-11,20,26H,5-8H2,1H3,(H,28,29,31).
What are the key properties of N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide?
N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-1,3-thiazol-2-yl]-1-imino-1-oxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 162688302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).