N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide

C18H12F3N5O3S — CID 122589098

IUPACN-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2cccc(C#N)c2)s1
InChIInChI=1S/C18H12F3N5O3S/c1-28-15-11(16(29-2)24-8-23-15)14(27)26-17-25-13(18(19,20)21)12(30-17)10-5-3-4-9(6-10)7-22/h3-6,8H,1-2H3,(H,25,26,27)
InChIKeyKXRARCSSTZZJHR-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.76
Rot. Bonds5

About N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide

N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide (PubChem CID 122589098) has the molecular formula C18H12F3N5O3S and a molecular weight of 435.39 g/mol. Its IUPAC name is N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
PubChem CID122589098
Molecular FormulaC18H12F3N5O3S
Molecular Weight435.39 g/mol
Exact Mass435.06
IUPAC NameN-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2cccc(C#N)c2)s1
InChIInChI=1S/C18H12F3N5O3S/c1-28-15-11(16(29-2)24-8-23-15)14(27)26-17-25-13(18(19,20)21)12(30-17)10-5-3-4-9(6-10)7-22/h3-6,8H,1-2H3,(H,25,26,27)
InChIKeyKXRARCSSTZZJHR-UHFFFAOYSA-N
XLogP3.76
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
CID 122589101
4,6-dimethoxy-N-[4-(trifluoromethyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 122588969
N-[5-[2-(1-cyanocyclopropyl)-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
CID 122589016
4,6-dimethoxy-N-[4-(trifluoromethyl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 122589039
N-[5-furo[3,2-b]pyridin-2-yl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
CID 122589108
N-[5-[5-(1-cyanocyclopropyl)-2-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
CID 122589002
N-[5-(1,3-dimethylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
CID 122588989
4,6-dimethoxy-N-[5-(3-methoxypropyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 135312681
N-[5-(1,3-dioxan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
CID 122589029
2,6-difluoro-N-[4-methoxy-5-(3-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 90145514
4,6-diethoxy-N-[5-ethyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 135312690
3-(4-cyano-2-methoxyphenoxy)-N-(3-cyanophenyl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197611

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The IUPAC name of N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide (CID 122589098) is N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide is COc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2cccc(C#N)c2)s1.
What is the InChIKey of N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
The InChIKey is KXRARCSSTZZJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O3S/c1-28-15-11(16(29-2)24-8-23-15)14(27)26-17-25-13(18(19,20)21)12(30-17)10-5-3-4-9(6-10)7-22/h3-6,8H,1-2H3,(H,25,26,27).
What are the key properties of N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide?
N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide has a molecular weight of 435.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyanophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide is sourced from PubChem (CID 122589098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).