N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C19H16ClFN6O2S — CID 89260666

IUPACN-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESC=C/C=C\N(C(N)=O)c1ccc(-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)c(F)c1
InChIInChI=1S/C19H16ClFN6O2S/c1-2-3-8-26(19(22)29)13-4-5-15(14(21)9-13)27-11-12(24-25-27)10-23-18(28)16-6-7-17(20)30-16/h2-9,11H,1,10H2,(H2,22,29)(H,23,28)/b8-3-
InChIKeyXTXYHKGDIVFPIY-BAQGIRSFSA-N
MW446.90 g/mol
LogP3.64
Rot. Bonds7

About N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 89260666) has the molecular formula C19H16ClFN6O2S and a molecular weight of 446.90 g/mol. Its IUPAC name is N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID89260666
Molecular FormulaC19H16ClFN6O2S
Molecular Weight446.90 g/mol
Exact Mass446.07
IUPAC NameN-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESC=C/C=C\N(C(N)=O)c1ccc(-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)c(F)c1
InChIInChI=1S/C19H16ClFN6O2S/c1-2-3-8-26(19(22)29)13-4-5-15(14(21)9-13)27-11-12(24-25-27)10-23-18(28)16-6-7-17(20)30-16/h2-9,11H,1,10H2,(H2,22,29)(H,23,28)/b8-3-
InChIKeyXTXYHKGDIVFPIY-BAQGIRSFSA-N
XLogP3.64
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[2-carbamoyl-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849086
N-[[1-[2-(aminomethyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59849061
N-[[1-(4-amino-2-fluorophenyl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 69236234
5-chloro-N-[[1-[2-(methylcarbamoyl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997758
5-chloro-N-[[1-[2-[2-(dimethylamino)ethylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997757
N-[[1-[4-[5-amino-6-[ethenyl(methyl)amino]-2,4-dioxopyrimidin-1-yl]phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 89260667
N-[[1-[2-acetamido-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 24999600
5-chloro-N-[[1-[3-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 59260077
5-chloro-N-[[1-[2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24997441
5-chloro-N-[[1-[2-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 24998054
5-chloro-N-[[1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(2-oxo-1-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
CID 25002201
1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid
CID 59849056

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 89260666) is N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is C=C/C=C\N(C(N)=O)c1ccc(-n2cc(CNC(=O)c3ccc(Cl)s3)nn2)c(F)c1.
What is the InChIKey of N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is XTXYHKGDIVFPIY-BAQGIRSFSA-N. The full InChI is InChI=1S/C19H16ClFN6O2S/c1-2-3-8-26(19(22)29)13-4-5-15(14(21)9-13)27-11-12(24-25-27)10-23-18(28)16-6-7-17(20)30-16/h2-9,11H,1,10H2,(H2,22,29)(H,23,28)/b8-3-.
What are the key properties of N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 446.90 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[[(1Z)-buta-1,3-dienyl]-carbamoylamino]-2-fluorophenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 89260666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).