N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide

C25H21FN4O3S — CID 58056029

IUPACN-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide
SMILESCC#CCOc1cnc(C(=O)Cc2ccc(F)c(CNC(=S)NC(=O)c3ccccc3)c2)cn1
InChIInChI=1S/C25H21FN4O3S/c1-2-3-11-33-23-16-27-21(15-28-23)22(31)13-17-9-10-20(26)19(12-17)14-29-25(34)30-24(32)18-7-5-4-6-8-18/h4-10,12,15-16H,11,13-14H2,1H3,(H2,29,30,32,34)
InChIKeyVRGVAUWMUNAVDS-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.25
Rot. Bonds8

About N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide

N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide (PubChem CID 58056029) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide
PubChem CID58056029
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC NameN-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide
SMILESCC#CCOc1cnc(C(=O)Cc2ccc(F)c(CNC(=S)NC(=O)c3ccccc3)c2)cn1
InChIInChI=1S/C25H21FN4O3S/c1-2-3-11-33-23-16-27-21(15-28-23)22(31)13-17-9-10-20(26)19(12-17)14-29-25(34)30-24(32)18-7-5-4-6-8-18/h4-10,12,15-16H,11,13-14H2,1H3,(H2,29,30,32,34)
InChIKeyVRGVAUWMUNAVDS-UHFFFAOYSA-N
XLogP3.25
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 58449098
2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 157095064
2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 159205323
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 158031979
N-(benzylcarbamothioyl)benzamide
CID 700976
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
CID 70235180
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-(5-methylsulfanylpyrazin-2-yl)ethanone
CID 58449335
N-[3-(1-amino-3-methyl-4H-2,6-naphthyridin-3-yl)-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
CID 56969155
N-[2-(4-methylphenyl)ethylcarbamothioyl]benzamide
CID 88874738
2-phenylethyl N'-[[3-[(5-but-2-ynoxypyrazine-2-carbonyl)amino]phenyl]methyl]carbamimidothioate
CID 46931627
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-[(Z)-but-1-enyl]pyrazin-2-yl]ethanone
CID 58448562
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide?
The IUPAC name of N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide (CID 58056029) is N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide?
The canonical SMILES for N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide is CC#CCOc1cnc(C(=O)Cc2ccc(F)c(CNC(=S)NC(=O)c3ccccc3)c2)cn1.
What is the InChIKey of N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide?
The InChIKey is VRGVAUWMUNAVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-2-3-11-33-23-16-27-21(15-28-23)22(31)13-17-9-10-20(26)19(12-17)14-29-25(34)30-24(32)18-7-5-4-6-8-18/h4-10,12,15-16H,11,13-14H2,1H3,(H2,29,30,32,34).
What are the key properties of N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide?
N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide has a molecular weight of 476.53 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(5-but-2-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 58056029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).