[2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide

C26H21F3N5O3S- — CID 178081397

IUPAC[2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide
SMILES[H]/N=C(\C)OC(=[N-])Cn1cc(-c2cc(C(F)(F)F)ccc2C)c(C(=O)Nc2ncc(C#CC3CC3)s2)cc1=O
InChIInChI=1S/C26H21F3N5O3S/c1-14-3-7-17(26(27,28)29)9-19(14)21-12-34(13-22(31)37-15(2)30)23(35)10-20(21)24(36)33-25-32-11-18(38-25)8-6-16-4-5-16/h3,7,9-12,16,30H,4-5,13H2,1-2H3,(H,32,33,36)/q-1/b30-15+
InChIKeyCYJHIKIGOZWMHP-FJEPWZHXSA-N
MW540.55 g/mol
LogP5.29
Rot. Bonds5

About [2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide

[2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide (PubChem CID 178081397) has the molecular formula C26H21F3N5O3S- and a molecular weight of 540.55 g/mol. Its IUPAC name is [2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide.

Molecular Properties

Compound Name[2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide
PubChem CID178081397
Molecular FormulaC26H21F3N5O3S-
Molecular Weight540.55 g/mol
Exact Mass540.13
IUPAC Name[2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide
SMILES[H]/N=C(\C)OC(=[N-])Cn1cc(-c2cc(C(F)(F)F)ccc2C)c(C(=O)Nc2ncc(C#CC3CC3)s2)cc1=O
InChIInChI=1S/C26H21F3N5O3S/c1-14-3-7-17(26(27,28)29)9-19(14)21-12-34(13-22(31)37-15(2)30)23(35)10-20(21)24(36)33-25-32-11-18(38-25)8-6-16-4-5-16/h3,7,9-12,16,30H,4-5,13H2,1-2H3,(H,32,33,36)/q-1/b30-15+
InChIKeyCYJHIKIGOZWMHP-FJEPWZHXSA-N
XLogP5.29
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide
CID 178081198
1-(2-amino-2-oxoethyl)-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[5-(difluoromethyl)-2-methoxyphenyl]-2-oxopyridine-4-carboxamide
CID 175679690
1-(2-amino-2-oxoethyl)-5-(2-chloro-5-methoxy-4-pyridinyl)-N-[6-(2-cyclopropylethynyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-oxopyridine-4-carboxamide
CID 176908340
[N-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate
CID 178081468
N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide
CID 176600393
4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide
CID 175679745
4-methyl-3-[2-[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135125148
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-fluoro-5-methylbenzamide
CID 62510665
1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea
CID 149273861
2,6-difluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzamide
CID 82798665
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,4-dimethylbenzamide
CID 60800833
4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 146256950

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide?
The IUPAC name of [2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide (CID 178081397) is [2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide.
What is the SMILES notation for [2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide?
The canonical SMILES for [2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide is [H]/N=C(\C)OC(=[N-])Cn1cc(-c2cc(C(F)(F)F)ccc2C)c(C(=O)Nc2ncc(C#CC3CC3)s2)cc1=O.
What is the InChIKey of [2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide?
The InChIKey is CYJHIKIGOZWMHP-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H21F3N5O3S/c1-14-3-7-17(26(27,28)29)9-19(14)21-12-34(13-22(31)37-15(2)30)23(35)10-20(21)24(36)33-25-32-11-18(38-25)8-6-16-4-5-16/h3,7,9-12,16,30H,4-5,13H2,1-2H3,(H,32,33,36)/q-1/b30-15+.
What are the key properties of [2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide?
[2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide has a molecular weight of 540.55 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]carbamoyl]-5-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-1-ethanimidoyloxyethylidene]azanide is sourced from PubChem (CID 178081397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).